REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1j7i_1_A DATA FIRST_RESID 5 DATA SEQUENCE RISPELKKLI EKYRCVKDTE GMSPAKVYKL VGENENLYLK MTDSRYKGTT DATA SEQUENCE YDVEREKDMM LWLEGKLPVP KVLHFERHDG WSNLLMSEAD GVLCSEEYED DATA SEQUENCE EQSPEKIIEL YAECIRLFHS IDISDCPYTN SLDSRLAELD YLLNNDLADV DATA SEQUENCE DCENWEEDTP FKDPRELYDF LKTEKPEEEL VFSHGDLGDS NIFVKDGKVS DATA SEQUENCE GFIDLGRSGR ADKWYDIAFC VRSIREDIGE EQYVELFFDL LGIKPDWEKI DATA SEQUENCE KYYILLDELF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.051 176.300 -0.415 0.000 0.893 5 R CA 0.000 55.806 56.100 -0.490 0.000 0.921 5 R CB 0.000 30.072 30.300 -0.380 0.000 0.687 6 I N 1.533 121.869 120.570 -0.389 0.000 2.969 6 I HA 0.293 4.463 4.170 0.001 0.000 0.307 6 I C 0.359 175.946 176.117 -0.883 0.000 1.149 6 I CA -1.017 59.980 61.300 -0.506 0.000 1.008 6 I CB 2.223 40.002 38.000 -0.368 0.000 1.232 6 I HN 0.222 nan 8.210 nan 0.000 0.435 7 S N 2.956 118.111 115.700 -0.909 0.000 2.579 7 S HA 0.218 4.688 4.470 0.001 0.000 0.275 7 S C -2.066 172.333 174.600 -0.336 0.000 1.345 7 S CA -0.682 57.102 58.200 -0.693 0.000 1.031 7 S CB 0.895 63.960 63.200 -0.224 0.000 0.892 7 S HN 0.397 nan 8.310 nan 0.000 0.529 8 P HA -0.136 nan 4.420 nan 0.000 0.213 8 P C 1.259 178.488 177.300 -0.118 0.000 1.170 8 P CA 1.540 64.568 63.100 -0.120 0.000 0.902 8 P CB -0.064 31.603 31.700 -0.055 0.000 0.789 9 E N -0.724 119.422 120.200 -0.090 0.000 2.086 9 E HA -0.231 4.120 4.350 0.001 0.000 0.205 9 E C 1.898 178.403 176.600 -0.159 0.000 1.027 9 E CA 1.288 57.636 56.400 -0.087 0.000 0.830 9 E CB -1.315 28.363 29.700 -0.036 0.000 0.751 9 E HN 0.118 nan 8.360 nan 0.000 0.456 10 L N 0.709 121.788 121.223 -0.241 0.000 2.056 10 L HA -0.110 4.230 4.340 0.001 0.000 0.207 10 L C 2.045 178.774 176.870 -0.236 0.000 1.078 10 L CA 1.732 56.362 54.840 -0.349 0.000 0.749 10 L CB -0.424 41.369 42.059 -0.443 0.000 0.901 10 L HN -0.047 nan 8.230 nan 0.000 0.433 11 K N 0.388 120.663 120.400 -0.209 0.000 2.044 11 K HA -0.277 4.044 4.320 0.001 0.000 0.210 11 K C 2.263 178.791 176.600 -0.119 0.000 1.049 11 K CA 2.139 58.324 56.287 -0.171 0.000 0.927 11 K CB -0.419 31.984 32.500 -0.162 0.000 0.713 11 K HN 0.307 nan 8.250 nan 0.000 0.443 12 K N -0.257 120.081 120.400 -0.104 0.000 2.103 12 K HA -0.179 4.141 4.320 0.001 0.000 0.207 12 K C 2.065 178.633 176.600 -0.053 0.000 1.048 12 K CA 1.575 57.821 56.287 -0.070 0.000 0.930 12 K CB -0.226 32.237 32.500 -0.061 0.000 0.716 12 K HN 0.203 nan 8.250 nan 0.000 0.444 13 L N 1.627 122.810 121.223 -0.068 0.000 1.993 13 L HA -0.067 4.273 4.340 0.001 0.000 0.206 13 L C 2.144 179.048 176.870 0.056 0.000 1.074 13 L CA 1.484 56.313 54.840 -0.017 0.000 0.746 13 L CB -0.520 41.502 42.059 -0.062 0.000 0.896 13 L HN 0.349 nan 8.230 nan 0.000 0.435 14 I N -2.594 117.971 120.570 -0.008 0.000 2.623 14 I HA -0.263 3.907 4.170 0.001 0.000 0.261 14 I C 1.653 177.834 176.117 0.107 0.000 1.204 14 I CA 1.597 62.918 61.300 0.034 0.000 1.444 14 I CB -0.786 37.157 38.000 -0.095 0.000 1.094 14 I HN 0.412 nan 8.210 nan 0.000 0.451 15 E N 1.322 121.547 120.200 0.042 0.000 2.482 15 E HA -0.070 4.280 4.350 0.001 0.000 0.196 15 E C 1.616 178.224 176.600 0.013 0.000 1.047 15 E CA 0.228 56.641 56.400 0.022 0.000 0.869 15 E CB 0.113 29.803 29.700 -0.017 0.000 0.836 15 E HN 0.548 nan 8.360 nan 0.000 0.520 16 K N 0.102 120.509 120.400 0.011 0.000 2.228 16 K HA -0.016 4.304 4.320 0.001 0.000 0.202 16 K C 0.370 176.816 176.600 -0.256 0.000 1.051 16 K CA 0.718 56.911 56.287 -0.157 0.000 0.960 16 K CB -0.021 32.311 32.500 -0.280 0.000 0.743 16 K HN 0.127 nan 8.250 nan 0.000 0.458 17 Y N 0.789 121.066 120.300 -0.039 0.000 2.354 17 Y HA 0.234 4.785 4.550 0.000 0.000 0.322 17 Y C 1.871 177.755 175.900 -0.027 0.000 1.253 17 Y CA -0.759 57.319 58.100 -0.037 0.000 1.272 17 Y CB 0.724 39.155 38.460 -0.049 0.000 1.255 17 Y HN -0.175 nan 8.280 nan 0.000 0.500 18 R N 1.230 121.804 120.500 0.123 0.000 2.120 18 R HA -0.059 4.281 4.340 0.001 0.000 0.234 18 R C -0.146 176.202 176.300 0.080 0.000 1.123 18 R CA 1.105 57.247 56.100 0.070 0.000 0.975 18 R CB -0.487 29.839 30.300 0.045 0.000 0.866 18 R HN 0.973 nan 8.270 nan 0.000 0.446 19 C N -1.530 117.828 119.300 0.096 0.000 1.452 19 C HA -0.070 4.390 4.460 0.001 0.000 0.211 19 C C -0.444 174.606 174.990 0.100 0.000 0.721 19 C CA -0.899 58.196 59.018 0.128 0.000 3.353 19 C CB -2.312 25.534 27.740 0.177 0.000 1.909 19 C HN 0.166 nan 8.230 nan 0.000 0.242 20 V N 5.631 125.573 119.914 0.047 0.000 2.888 20 V HA 0.556 4.676 4.120 0.001 0.000 0.309 20 V C 0.545 176.547 176.094 -0.154 0.000 1.114 20 V CA -0.818 61.458 62.300 -0.039 0.000 0.940 20 V CB 2.113 33.926 31.823 -0.015 0.000 1.021 20 V HN 0.989 nan 8.190 nan 0.000 0.426 21 K N 2.465 122.720 120.400 -0.242 0.000 2.455 21 K HA 0.046 4.366 4.320 0.001 0.000 0.269 21 K C 0.136 176.659 176.600 -0.129 0.000 0.972 21 K CA -0.010 56.088 56.287 -0.314 0.000 0.938 21 K CB 0.241 32.596 32.500 -0.242 0.000 0.931 21 K HN 0.943 nan 8.250 nan 0.000 0.507 22 D N 1.527 121.869 120.400 -0.096 0.000 2.662 22 D HA -0.103 4.537 4.640 0.001 0.000 0.233 22 D C 0.227 176.555 176.300 0.046 0.000 1.129 22 D CA 0.500 54.516 54.000 0.026 0.000 0.851 22 D CB 0.421 41.247 40.800 0.043 0.000 1.152 22 D HN 0.629 nan 8.370 nan 0.000 0.507 23 T N -0.785 113.827 114.554 0.096 0.000 3.170 23 T HA 0.231 4.581 4.350 0.001 0.000 0.288 23 T C 0.370 175.129 174.700 0.098 0.000 0.992 23 T CA -0.514 61.639 62.100 0.088 0.000 0.909 23 T CB 0.544 69.467 68.868 0.092 0.000 1.133 23 T HN 0.478 nan 8.240 nan 0.000 0.530 24 E N 0.558 120.820 120.200 0.103 0.000 2.447 24 E HA 0.571 4.921 4.350 0.001 0.000 0.258 24 E C -0.148 176.498 176.600 0.077 0.000 0.916 24 E CA -1.547 54.904 56.400 0.084 0.000 0.846 24 E CB 0.924 30.666 29.700 0.070 0.000 1.517 24 E HN 0.197 nan 8.360 nan 0.000 0.418 25 G N 1.450 110.297 108.800 0.078 0.000 2.526 25 G HA2 0.269 4.229 3.960 0.001 0.000 0.293 25 G HA3 0.269 4.229 3.960 0.001 0.000 0.293 25 G C -0.331 174.628 174.900 0.098 0.000 0.882 25 G CA 0.406 45.561 45.100 0.092 0.000 1.656 25 G HN 0.006 nan 8.290 nan 0.000 0.474 26 M N 1.129 120.785 119.600 0.094 0.000 2.569 26 M HA 0.452 4.932 4.480 0.001 0.000 0.279 26 M C 0.264 176.617 176.300 0.088 0.000 1.253 26 M CA -0.867 54.490 55.300 0.096 0.000 0.867 26 M CB 1.421 34.078 32.600 0.094 0.000 1.727 26 M HN 0.409 nan 8.290 nan 0.000 0.467 27 S N 0.770 116.520 115.700 0.084 0.000 3.517 27 S HA 0.415 4.885 4.470 0.001 0.000 0.173 27 S C -1.478 173.114 174.600 -0.012 0.000 0.785 27 S CA 0.095 58.330 58.200 0.058 0.000 0.932 27 S CB -0.618 62.646 63.200 0.108 0.000 1.213 27 S HN 0.616 nan 8.310 nan 0.000 0.772 28 P HA 0.414 nan 4.420 nan 0.000 0.217 28 P C -0.029 177.189 177.300 -0.136 0.000 1.154 28 P CA 0.604 63.554 63.100 -0.250 0.000 0.841 28 P CB -0.397 30.868 31.700 -0.726 0.000 0.790 29 A N 1.028 123.802 122.820 -0.078 0.000 2.531 29 A HA 0.054 4.375 4.320 0.001 0.000 0.236 29 A C 0.322 177.984 177.584 0.130 0.000 1.062 29 A CA 0.088 52.158 52.037 0.054 0.000 0.760 29 A CB -0.249 18.809 19.000 0.097 0.000 0.995 29 A HN 0.093 nan 8.150 nan 0.000 0.501 30 K N 0.722 121.256 120.400 0.222 0.000 2.326 30 K HA 0.444 4.764 4.320 0.001 0.000 0.275 30 K C -0.919 175.846 176.600 0.275 0.000 1.018 30 K CA -0.082 56.358 56.287 0.255 0.000 0.962 30 K CB 0.962 33.672 32.500 0.351 0.000 0.953 30 K HN 0.394 nan 8.250 nan 0.000 0.475 31 V N 3.616 123.670 119.914 0.233 0.000 2.686 31 V HA 0.305 4.426 4.120 0.001 0.000 0.306 31 V C -1.482 174.733 176.094 0.203 0.000 1.065 31 V CA -0.973 61.486 62.300 0.265 0.000 0.894 31 V CB 1.280 33.219 31.823 0.193 0.000 1.004 31 V HN 0.580 nan 8.190 nan 0.000 0.424 32 Y N 2.397 122.758 120.300 0.100 0.000 2.409 32 Y HA 0.534 5.085 4.550 0.000 0.000 0.343 32 Y C 0.123 176.024 175.900 0.001 0.000 0.973 32 Y CA -1.044 57.083 58.100 0.044 0.000 1.064 32 Y CB 2.040 40.499 38.460 -0.002 0.000 1.207 32 Y HN 0.521 nan 8.280 nan 0.000 0.452 33 K N 4.804 125.224 120.400 0.034 0.000 2.263 33 K HA 0.509 4.830 4.320 0.001 0.000 0.272 33 K C -1.472 175.007 176.600 -0.201 0.000 1.033 33 K CA -0.344 55.785 56.287 -0.263 0.000 0.884 33 K CB 0.400 32.834 32.500 -0.110 0.000 1.107 33 K HN 0.730 nan 8.250 nan 0.000 0.460 34 L N 4.935 125.972 121.223 -0.310 0.000 2.265 34 L HA 0.307 4.647 4.340 0.001 0.000 0.288 34 L C -0.431 176.384 176.870 -0.093 0.000 1.058 34 L CA -1.080 53.666 54.840 -0.156 0.000 0.809 34 L CB 1.423 43.299 42.059 -0.305 0.000 1.179 34 L HN 0.327 nan 8.230 nan 0.000 0.429 35 V N 3.236 123.178 119.914 0.046 0.000 2.318 35 V HA 0.442 4.562 4.120 0.001 0.000 0.271 35 V C 0.814 177.003 176.094 0.158 0.000 1.030 35 V CA -0.384 61.958 62.300 0.071 0.000 0.844 35 V CB 1.021 32.864 31.823 0.033 0.000 1.015 35 V HN 0.890 nan 8.190 nan 0.000 0.460 36 G N 3.098 112.032 108.800 0.225 0.000 2.488 36 G HA2 0.482 4.442 3.960 0.001 0.000 0.318 36 G HA3 0.482 4.442 3.960 0.001 0.000 0.318 36 G C 0.606 175.534 174.900 0.046 0.000 1.188 36 G CA -0.153 45.026 45.100 0.133 0.000 0.944 36 G HN 0.831 nan 8.290 nan 0.000 0.495 37 E N -0.741 119.453 120.200 -0.010 0.000 2.435 37 E HA -0.005 4.345 4.350 0.001 0.000 0.195 37 E C 0.904 177.509 176.600 0.008 0.000 1.029 37 E CA 0.400 56.798 56.400 -0.004 0.000 0.865 37 E CB 0.148 29.834 29.700 -0.023 0.000 0.833 37 E HN 0.338 nan 8.360 nan 0.000 0.510 38 N N 0.381 119.092 118.700 0.018 0.000 2.508 38 N HA 0.043 4.784 4.740 0.001 0.000 0.186 38 N C -0.022 175.518 175.510 0.051 0.000 1.034 38 N CA 1.010 54.077 53.050 0.028 0.000 0.885 38 N CB 0.587 39.087 38.487 0.021 0.000 1.135 38 N HN 0.267 nan 8.380 nan 0.000 0.435 39 E N -0.653 119.599 120.200 0.087 0.000 2.456 39 E HA 0.465 4.816 4.350 0.001 0.000 0.278 39 E C -1.331 175.330 176.600 0.102 0.000 1.034 39 E CA -0.848 55.604 56.400 0.086 0.000 0.846 39 E CB 0.520 30.266 29.700 0.076 0.000 1.460 39 E HN -0.199 nan 8.360 nan 0.000 0.463 40 N N -0.424 118.299 118.700 0.039 0.000 2.362 40 N HA 0.673 5.413 4.740 0.001 0.000 0.299 40 N C -0.965 174.456 175.510 -0.148 0.000 1.170 40 N CA -0.543 52.474 53.050 -0.055 0.000 0.825 40 N CB 1.359 39.807 38.487 -0.063 0.000 1.299 40 N HN 0.465 nan 8.380 nan 0.000 0.502 41 L N 0.721 121.731 121.223 -0.354 0.000 2.376 41 L HA 0.512 4.852 4.340 0.001 0.000 0.258 41 L C -1.401 175.158 176.870 -0.519 0.000 1.013 41 L CA -0.836 53.797 54.840 -0.345 0.000 0.822 41 L CB 1.830 43.593 42.059 -0.493 0.000 1.388 41 L HN 0.434 nan 8.230 nan 0.000 0.413 42 Y N 1.796 122.068 120.300 -0.046 0.000 2.326 42 Y HA 0.469 5.019 4.550 0.001 0.000 0.329 42 Y C -0.600 175.322 175.900 0.038 0.000 0.973 42 Y CA -0.536 57.575 58.100 0.018 0.000 1.162 42 Y CB 2.105 40.591 38.460 0.044 0.000 1.147 42 Y HN 0.265 nan 8.280 nan 0.000 0.456 43 L N 5.115 126.434 121.223 0.160 0.000 2.282 43 L HA 0.542 4.882 4.340 0.001 0.000 0.288 43 L C -0.784 176.214 176.870 0.213 0.000 1.033 43 L CA -0.629 54.289 54.840 0.130 0.000 0.807 43 L CB 0.897 42.966 42.059 0.016 0.000 1.209 43 L HN 0.566 nan 8.230 nan 0.000 0.423 44 K N 5.563 126.082 120.400 0.199 0.000 2.324 44 K HA 0.730 5.050 4.320 0.001 0.000 0.253 44 K C -1.519 175.210 176.600 0.216 0.000 0.932 44 K CA -0.570 55.849 56.287 0.219 0.000 0.799 44 K CB 1.343 33.966 32.500 0.205 0.000 1.154 44 K HN 0.707 nan 8.250 nan 0.000 0.425 45 M N 2.517 122.265 119.600 0.246 0.000 2.326 45 M HA 0.288 4.769 4.480 0.001 0.000 0.292 45 M C -0.996 175.533 176.300 0.381 0.000 1.081 45 M CA -0.849 54.641 55.300 0.316 0.000 0.919 45 M CB 2.385 35.154 32.600 0.282 0.000 1.634 45 M HN 0.721 nan 8.290 nan 0.000 0.451 46 T N -1.745 113.044 114.554 0.391 0.000 2.909 46 T HA 0.597 4.947 4.350 0.001 0.000 0.299 46 T C -0.525 174.276 174.700 0.170 0.000 1.073 46 T CA -0.897 61.349 62.100 0.243 0.000 0.999 46 T CB 1.785 70.750 68.868 0.163 0.000 1.098 46 T HN 0.755 nan 8.240 nan 0.000 0.477 47 D N 2.013 122.275 120.400 -0.230 0.000 2.142 47 D HA 0.258 4.898 4.640 0.001 0.000 0.293 47 D C 1.684 177.841 176.300 -0.238 0.000 1.133 47 D CA 0.316 53.907 54.000 -0.681 0.000 1.023 47 D CB -0.140 39.820 40.800 -1.400 0.000 1.111 47 D HN 0.599 nan 8.370 nan 0.000 0.424 48 S N -2.353 113.191 115.700 -0.260 0.000 2.575 48 S HA 0.157 4.627 4.470 0.001 0.000 0.230 48 S C 1.932 176.493 174.600 -0.065 0.000 1.062 48 S CA -0.388 57.751 58.200 -0.101 0.000 0.913 48 S CB -0.191 62.947 63.200 -0.103 0.000 0.837 48 S HN 0.244 nan 8.310 nan 0.000 0.487 49 R N 0.328 120.747 120.500 -0.135 0.000 2.117 49 R HA 0.002 4.342 4.340 0.001 0.000 0.243 49 R C 0.849 177.050 176.300 -0.164 0.000 1.143 49 R CA 1.894 57.880 56.100 -0.190 0.000 0.968 49 R CB -0.418 29.665 30.300 -0.362 0.000 0.863 49 R HN 0.601 nan 8.270 nan 0.000 0.444 50 Y N 0.063 120.391 120.300 0.047 0.000 2.470 50 Y HA 0.125 4.676 4.550 0.000 0.000 0.284 50 Y C 0.373 176.314 175.900 0.069 0.000 1.188 50 Y CA -0.406 57.764 58.100 0.116 0.000 1.269 50 Y CB 0.086 38.615 38.460 0.114 0.000 1.094 50 Y HN -0.187 nan 8.280 nan 0.000 0.518 51 K N 0.561 121.030 120.400 0.116 0.000 2.485 51 K HA 0.238 4.558 4.320 0.001 0.000 0.277 51 K C 1.321 177.917 176.600 -0.005 0.000 0.990 51 K CA 1.203 57.527 56.287 0.061 0.000 0.994 51 K CB 0.098 32.615 32.500 0.028 0.000 0.906 51 K HN 0.418 nan 8.250 nan 0.000 0.488 52 G N 2.075 110.870 108.800 -0.008 0.000 2.396 52 G HA2 -0.346 3.615 3.960 0.001 0.000 0.242 52 G HA3 -0.346 3.615 3.960 0.001 0.000 0.242 52 G C 0.320 175.162 174.900 -0.096 0.000 1.069 52 G CA 0.836 45.898 45.100 -0.062 0.000 0.633 52 G HN 1.039 nan 8.290 nan 0.000 0.517 53 T N -0.719 113.809 114.554 -0.044 0.000 2.828 53 T HA 0.461 4.811 4.350 0.001 0.000 0.290 53 T C 1.742 176.394 174.700 -0.080 0.000 1.019 53 T CA 1.166 63.256 62.100 -0.015 0.000 1.031 53 T CB 1.106 70.089 68.868 0.191 0.000 1.001 53 T HN 1.180 nan 8.240 nan 0.000 0.531 54 T N -1.354 113.071 114.554 -0.215 0.000 3.118 54 T HA -0.090 4.261 4.350 0.001 0.000 0.269 54 T C 0.921 175.442 174.700 -0.298 0.000 1.166 54 T CA 0.730 62.625 62.100 -0.342 0.000 1.073 54 T CB -0.815 67.788 68.868 -0.441 0.000 0.884 54 T HN 0.701 nan 8.240 nan 0.000 0.550 55 Y N 1.101 121.399 120.300 -0.003 0.000 2.441 55 Y HA 0.288 4.839 4.550 0.001 0.000 0.288 55 Y C 1.185 177.073 175.900 -0.020 0.000 1.118 55 Y CA -1.232 56.853 58.100 -0.025 0.000 1.215 55 Y CB -0.529 37.900 38.460 -0.050 0.000 1.118 55 Y HN 0.261 nan 8.280 nan 0.000 0.547 56 D N 0.651 121.162 120.400 0.185 0.000 2.581 56 D HA -0.041 4.600 4.640 0.001 0.000 0.238 56 D C 1.400 177.757 176.300 0.095 0.000 1.145 56 D CA 0.360 54.446 54.000 0.143 0.000 0.866 56 D CB 1.144 42.008 40.800 0.106 0.000 1.151 56 D HN 0.121 nan 8.370 nan 0.000 0.500 57 V N 1.693 121.698 119.914 0.151 0.000 2.759 57 V HA -0.137 3.983 4.120 0.001 0.000 0.256 57 V C 1.931 178.082 176.094 0.094 0.000 1.080 57 V CA 1.671 64.058 62.300 0.146 0.000 1.101 57 V CB -0.795 31.162 31.823 0.223 0.000 0.698 57 V HN 0.685 nan 8.190 nan 0.000 0.477 58 E N 0.695 120.963 120.200 0.113 0.000 2.153 58 E HA -0.262 4.088 4.350 0.001 0.000 0.194 58 E C 2.384 178.899 176.600 -0.142 0.000 0.988 58 E CA 1.336 57.661 56.400 -0.125 0.000 0.811 58 E CB -0.039 29.696 29.700 0.058 0.000 0.746 58 E HN 0.623 nan 8.360 nan 0.000 0.466 59 R N 0.383 120.834 120.500 -0.081 0.000 2.066 59 R HA -0.139 4.201 4.340 0.001 0.000 0.232 59 R C 2.331 178.572 176.300 -0.097 0.000 1.131 59 R CA 1.674 57.683 56.100 -0.152 0.000 0.955 59 R CB -0.085 29.990 30.300 -0.374 0.000 0.851 59 R HN 0.185 nan 8.270 nan 0.000 0.432 60 E N 0.573 120.722 120.200 -0.084 0.000 2.110 60 E HA -0.256 4.094 4.350 0.001 0.000 0.193 60 E C 1.831 178.420 176.600 -0.019 0.000 0.988 60 E CA 1.307 57.681 56.400 -0.042 0.000 0.804 60 E CB 0.064 29.762 29.700 -0.004 0.000 0.745 60 E HN 0.123 nan 8.360 nan 0.000 0.458 61 K N 0.374 120.729 120.400 -0.075 0.000 2.026 61 K HA -0.204 4.117 4.320 0.001 0.000 0.208 61 K C 1.613 178.168 176.600 -0.076 0.000 1.048 61 K CA 1.846 58.059 56.287 -0.124 0.000 0.929 61 K CB -0.140 32.107 32.500 -0.421 0.000 0.713 61 K HN 0.130 nan 8.250 nan 0.000 0.439 62 D N 0.472 120.833 120.400 -0.065 0.000 2.104 62 D HA -0.177 4.463 4.640 0.001 0.000 0.194 62 D C 1.945 178.308 176.300 0.105 0.000 0.994 62 D CA 1.176 55.189 54.000 0.022 0.000 0.830 62 D CB -0.044 40.822 40.800 0.110 0.000 0.959 62 D HN 0.201 nan 8.370 nan 0.000 0.452 63 M N -0.344 119.335 119.600 0.131 0.000 2.229 63 M HA -0.018 4.462 4.480 0.001 0.000 0.264 63 M C 2.209 178.634 176.300 0.208 0.000 1.063 63 M CA 0.727 56.138 55.300 0.185 0.000 1.114 63 M CB -0.784 31.887 32.600 0.118 0.000 1.387 63 M HN 0.101 nan 8.290 nan 0.000 0.420 64 M N -0.206 119.468 119.600 0.124 0.000 2.132 64 M HA -0.190 4.291 4.480 0.001 0.000 0.263 64 M C 1.911 178.273 176.300 0.104 0.000 1.065 64 M CA 1.480 56.846 55.300 0.109 0.000 1.122 64 M CB -0.007 32.638 32.600 0.075 0.000 1.365 64 M HN 0.168 nan 8.290 nan 0.000 0.411 65 L N -1.656 119.626 121.223 0.098 0.000 2.044 65 L HA -0.203 4.137 4.340 0.001 0.000 0.205 65 L C 2.270 179.208 176.870 0.113 0.000 1.075 65 L CA 1.314 56.203 54.840 0.081 0.000 0.747 65 L CB -0.884 41.210 42.059 0.059 0.000 0.903 65 L HN 0.527 nan 8.230 nan 0.000 0.435 66 W N 1.052 122.339 121.300 -0.021 0.000 2.318 66 W HA -0.241 4.419 4.660 0.001 0.000 0.313 66 W C 2.048 178.543 176.519 -0.040 0.000 1.221 66 W CA 1.404 58.730 57.345 -0.031 0.000 1.266 66 W CB -0.285 29.158 29.460 -0.028 0.000 1.150 66 W HN -0.039 nan 8.180 nan 0.000 0.496 67 L N 1.323 122.582 121.223 0.059 0.000 2.721 67 L HA -0.075 4.265 4.340 0.001 0.000 0.241 67 L C 0.931 177.686 176.870 -0.192 0.000 1.168 67 L CA 0.481 55.219 54.840 -0.171 0.000 0.866 67 L CB -0.876 41.210 42.059 0.045 0.000 0.996 67 L HN -0.112 nan 8.230 nan 0.000 0.451 68 E N 0.270 120.375 120.200 -0.160 0.000 2.366 68 E HA 0.103 4.453 4.350 0.001 0.000 0.266 68 E C 1.063 177.564 176.600 -0.164 0.000 1.015 68 E CA 0.756 57.087 56.400 -0.115 0.000 0.906 68 E CB 0.718 30.375 29.700 -0.071 0.000 0.979 68 E HN 0.348 nan 8.360 nan 0.000 0.443 69 G N 3.877 112.609 108.800 -0.114 0.000 2.176 69 G HA2 -0.321 3.639 3.960 0.001 0.000 0.253 69 G HA3 -0.321 3.639 3.960 0.001 0.000 0.253 69 G C 0.817 175.632 174.900 -0.143 0.000 0.979 69 G CA 0.758 45.789 45.100 -0.115 0.000 0.641 69 G HN 0.542 nan 8.290 nan 0.000 0.530 70 K N -0.939 119.353 120.400 -0.181 0.000 2.290 70 K HA 0.487 4.807 4.320 0.001 0.000 0.225 70 K C 0.972 177.512 176.600 -0.100 0.000 1.060 70 K CA 0.143 56.308 56.287 -0.204 0.000 0.903 70 K CB 0.319 32.592 32.500 -0.378 0.000 1.158 70 K HN 0.273 nan 8.250 nan 0.000 0.460 71 L N 2.884 124.068 121.223 -0.066 0.000 2.334 71 L HA 0.365 4.705 4.340 0.001 0.000 0.272 71 L C -2.500 174.465 176.870 0.158 0.000 1.020 71 L CA -2.366 52.537 54.840 0.105 0.000 0.812 71 L CB 1.431 43.572 42.059 0.138 0.000 1.264 71 L HN -0.052 nan 8.230 nan 0.000 0.439 72 P HA 0.126 nan 4.420 nan 0.000 0.280 72 P C -0.889 176.529 177.300 0.197 0.000 1.300 72 P CA -0.133 63.055 63.100 0.147 0.000 0.785 72 P CB 0.746 32.502 31.700 0.094 0.000 0.874 73 V N 2.269 122.262 119.914 0.132 0.000 3.126 73 V HA 0.820 4.940 4.120 0.001 0.000 0.314 73 V C -2.438 173.688 176.094 0.054 0.000 1.138 73 V CA -2.675 59.706 62.300 0.134 0.000 1.034 73 V CB 1.723 33.634 31.823 0.147 0.000 1.075 73 V HN 0.246 nan 8.190 nan 0.000 0.442 74 P HA 0.348 nan 4.420 nan 0.000 0.275 74 P C -1.074 176.247 177.300 0.035 0.000 1.266 74 P CA -0.403 62.703 63.100 0.010 0.000 0.793 74 P CB 0.719 32.419 31.700 0.001 0.000 1.074 75 K N -0.201 120.219 120.400 0.034 0.000 2.110 75 K HA 0.407 4.728 4.320 0.001 0.000 0.263 75 K C -0.577 176.058 176.600 0.058 0.000 0.975 75 K CA -0.968 55.344 56.287 0.041 0.000 0.895 75 K CB 1.474 33.994 32.500 0.033 0.000 1.060 75 K HN 0.137 nan 8.250 nan 0.000 0.448 76 V N 4.969 124.920 119.914 0.062 0.000 2.530 76 V HA 0.083 4.203 4.120 0.001 0.000 0.282 76 V C 0.945 177.091 176.094 0.087 0.000 1.048 76 V CA 0.152 62.501 62.300 0.082 0.000 0.997 76 V CB 0.867 32.736 31.823 0.076 0.000 0.987 76 V HN 0.700 nan 8.190 nan 0.000 0.477 77 L N 3.426 124.716 121.223 0.112 0.000 2.653 77 L HA 0.434 4.774 4.340 0.001 0.000 0.230 77 L C 0.353 177.336 176.870 0.187 0.000 1.055 77 L CA 0.034 54.945 54.840 0.118 0.000 0.880 77 L CB 0.308 42.421 42.059 0.090 0.000 1.195 77 L HN 0.728 nan 8.230 nan 0.000 0.492 78 H N -0.423 118.699 119.070 0.087 0.000 3.087 78 H HA 0.485 5.042 4.556 0.001 0.000 0.348 78 H C -1.987 173.438 175.328 0.162 0.000 1.092 78 H CA -0.772 55.330 56.048 0.090 0.000 1.285 78 H CB 2.046 31.826 29.762 0.029 0.000 1.875 78 H HN -0.080 nan 8.280 nan 0.000 0.512 79 F N 5.093 124.803 119.950 -0.401 0.000 2.588 79 F HA 0.421 4.948 4.527 0.001 0.000 0.318 79 F C -1.687 173.945 175.800 -0.279 0.000 1.155 79 F CA -0.223 57.655 58.000 -0.204 0.000 0.967 79 F CB 1.448 40.413 39.000 -0.059 0.000 1.236 79 F HN 0.736 nan 8.300 nan 0.000 0.455 80 E N 4.762 124.185 120.200 -1.295 0.000 2.433 80 E HA 0.566 4.916 4.350 0.001 0.000 0.278 80 E C -1.696 174.452 176.600 -0.753 0.000 0.976 80 E CA -1.382 54.524 56.400 -0.824 0.000 0.793 80 E CB 2.214 31.727 29.700 -0.312 0.000 1.311 80 E HN 0.680 nan 8.360 nan 0.000 0.460 81 R N 0.975 121.299 120.500 -0.294 0.000 2.387 81 R HA 0.380 4.720 4.340 0.001 0.000 0.314 81 R C -1.007 175.334 176.300 0.067 0.000 0.958 81 R CA -0.674 55.386 56.100 -0.065 0.000 0.846 81 R CB 1.229 31.543 30.300 0.025 0.000 1.147 81 R HN 0.479 nan 8.270 nan 0.000 0.447 82 H N 3.047 122.143 119.070 0.042 0.000 2.934 82 H HA 0.058 4.614 4.556 0.000 0.000 0.340 82 H C -0.831 174.596 175.328 0.165 0.000 1.008 82 H CA -0.311 55.772 56.048 0.058 0.000 1.317 82 H CB 1.263 31.023 29.762 -0.005 0.000 1.670 82 H HN 0.678 nan 8.280 nan 0.000 0.516 83 D N 3.738 124.005 120.400 -0.221 0.000 2.737 83 D HA -0.170 4.470 4.640 0.001 0.000 0.233 83 D C 0.937 177.388 176.300 0.252 0.000 1.155 83 D CA 1.757 55.761 54.000 0.006 0.000 0.667 83 D CB -1.330 39.500 40.800 0.049 0.000 1.060 83 D HN 1.081 nan 8.370 nan 0.000 0.427 84 G N -1.192 107.705 108.800 0.163 0.000 2.248 84 G HA2 -0.214 3.746 3.960 0.001 0.000 0.263 84 G HA3 -0.214 3.746 3.960 0.001 0.000 0.263 84 G C -0.354 174.591 174.900 0.076 0.000 1.082 84 G CA 0.146 45.301 45.100 0.092 0.000 0.863 84 G HN 0.287 nan 8.290 nan 0.000 0.495 85 W N -0.398 120.936 121.300 0.056 0.000 3.097 85 W HA 0.628 5.288 4.660 0.000 0.000 0.335 85 W C 0.082 176.634 176.519 0.056 0.000 1.114 85 W CA -0.738 56.653 57.345 0.078 0.000 1.231 85 W CB 1.774 31.284 29.460 0.084 0.000 1.388 85 W HN 0.214 nan 8.180 nan 0.000 0.485 86 S N 3.419 119.321 115.700 0.336 0.000 2.438 86 S HA 0.441 4.912 4.470 0.001 0.000 0.293 86 S C -0.579 174.173 174.600 0.252 0.000 1.141 86 S CA -0.723 57.638 58.200 0.269 0.000 1.080 86 S CB 0.309 63.745 63.200 0.393 0.000 0.978 86 S HN 0.307 nan 8.310 nan 0.000 0.479 87 N N 2.228 120.937 118.700 0.015 0.000 2.354 87 N HA 0.528 5.268 4.740 0.001 0.000 0.287 87 N C -1.422 174.178 175.510 0.150 0.000 1.016 87 N CA -0.596 52.503 53.050 0.082 0.000 0.871 87 N CB 1.749 40.239 38.487 0.004 0.000 1.299 87 N HN 0.424 nan 8.380 nan 0.000 0.482 88 L N 2.040 123.425 121.223 0.270 0.000 2.341 88 L HA 0.617 4.957 4.340 0.001 0.000 0.278 88 L C -1.516 175.486 176.870 0.220 0.000 1.005 88 L CA -0.871 54.163 54.840 0.324 0.000 0.818 88 L CB 1.493 43.748 42.059 0.327 0.000 1.259 88 L HN 0.455 nan 8.230 nan 0.000 0.418 89 L N 7.021 128.373 121.223 0.215 0.000 2.316 89 L HA 0.682 5.022 4.340 0.001 0.000 0.280 89 L C -0.621 176.331 176.870 0.137 0.000 1.006 89 L CA -0.271 54.656 54.840 0.145 0.000 0.836 89 L CB 1.063 43.192 42.059 0.116 0.000 1.221 89 L HN 0.794 nan 8.230 nan 0.000 0.418 90 M N 2.513 122.191 119.600 0.130 0.000 2.690 90 M HA 0.692 5.172 4.480 0.001 0.000 0.302 90 M C -0.264 176.101 176.300 0.107 0.000 1.234 90 M CA -0.477 54.892 55.300 0.115 0.000 0.853 90 M CB 1.997 34.669 32.600 0.121 0.000 1.748 90 M HN 0.587 nan 8.290 nan 0.000 0.469 91 S N 0.484 116.231 115.700 0.078 0.000 2.587 91 S HA 0.244 4.714 4.470 0.001 0.000 0.252 91 S C -0.050 174.629 174.600 0.131 0.000 1.282 91 S CA -0.365 57.875 58.200 0.066 0.000 0.977 91 S CB 0.349 63.570 63.200 0.036 0.000 1.015 91 S HN 0.845 nan 8.310 nan 0.000 0.557 92 E N -0.399 119.859 120.200 0.096 0.000 2.250 92 E HA 0.583 4.933 4.350 0.001 0.000 0.269 92 E C -0.138 176.403 176.600 -0.098 0.000 1.018 92 E CA -0.865 55.595 56.400 0.100 0.000 0.873 92 E CB 1.366 31.142 29.700 0.127 0.000 1.134 92 E HN 0.825 nan 8.360 nan 0.000 0.403 93 A N 2.576 125.206 122.820 -0.317 0.000 2.386 93 A HA 0.068 4.388 4.320 0.001 0.000 0.246 93 A C -0.323 176.981 177.584 -0.468 0.000 1.089 93 A CA 0.030 51.700 52.037 -0.613 0.000 0.790 93 A CB 0.271 18.313 19.000 -1.597 0.000 1.042 93 A HN 0.771 nan 8.150 nan 0.000 0.497 94 D N -0.420 119.757 120.400 -0.371 0.000 2.380 94 D HA 0.486 5.126 4.640 0.001 0.000 0.230 94 D C 0.751 177.002 176.300 -0.082 0.000 1.154 94 D CA 1.588 55.488 54.000 -0.167 0.000 0.859 94 D CB 0.090 40.838 40.800 -0.086 0.000 1.045 94 D HN 1.078 nan 8.370 nan 0.000 0.495 95 G N 1.617 110.408 108.800 -0.015 0.000 2.501 95 G HA2 -0.154 3.806 3.960 0.001 0.000 0.213 95 G HA3 -0.154 3.806 3.960 0.001 0.000 0.213 95 G C -1.010 174.016 174.900 0.210 0.000 1.158 95 G CA -0.294 44.860 45.100 0.091 0.000 1.079 95 G HN 0.588 nan 8.290 nan 0.000 0.586 96 V N 1.113 121.166 119.914 0.232 0.000 2.513 96 V HA 0.625 4.746 4.120 0.001 0.000 0.299 96 V C 0.399 176.551 176.094 0.097 0.000 1.035 96 V CA -0.597 61.813 62.300 0.184 0.000 0.889 96 V CB 1.501 33.359 31.823 0.059 0.000 0.988 96 V HN 0.981 nan 8.190 nan 0.000 0.440 97 L N 4.460 125.646 121.223 -0.062 0.000 2.477 97 L HA 0.125 4.465 4.340 0.001 0.000 0.272 97 L C 1.330 178.015 176.870 -0.308 0.000 1.157 97 L CA 0.646 55.167 54.840 -0.532 0.000 0.889 97 L CB 0.403 42.251 42.059 -0.350 0.000 1.158 97 L HN 0.954 nan 8.230 nan 0.000 0.473 98 C N 2.565 121.663 119.300 -0.337 0.000 2.410 98 C HA -0.133 4.328 4.460 0.001 0.000 0.281 98 C C 2.779 177.729 174.990 -0.066 0.000 1.318 98 C CA 1.198 60.127 59.018 -0.149 0.000 1.776 98 C CB -1.152 26.530 27.740 -0.096 0.000 1.942 98 C HN 1.061 nan 8.230 nan 0.000 0.508 99 S N -0.058 115.596 115.700 -0.078 0.000 2.419 99 S HA -0.188 4.282 4.470 0.001 0.000 0.235 99 S C 0.833 175.312 174.600 -0.202 0.000 1.019 99 S CA 1.432 59.643 58.200 0.019 0.000 0.982 99 S CB -0.430 62.774 63.200 0.007 0.000 0.789 99 S HN 0.727 nan 8.310 nan 0.000 0.490 100 E N 2.469 122.539 120.200 -0.216 0.000 2.136 100 E HA 0.259 4.609 4.350 0.001 0.000 0.246 100 E C -0.481 175.958 176.600 -0.268 0.000 1.017 100 E CA -0.239 55.988 56.400 -0.289 0.000 0.883 100 E CB -0.324 29.273 29.700 -0.171 0.000 1.199 100 E HN 0.692 nan 8.360 nan 0.000 0.447 101 E N 2.939 122.900 120.200 -0.398 0.000 2.287 101 E HA -0.009 4.342 4.350 0.001 0.000 0.238 101 E C -1.095 175.431 176.600 -0.122 0.000 1.113 101 E CA -0.202 56.064 56.400 -0.223 0.000 0.578 101 E CB -1.253 28.378 29.700 -0.115 0.000 1.006 101 E HN 0.410 nan 8.360 nan 0.000 0.433 102 Y N -1.909 118.353 120.300 -0.064 0.000 2.978 102 Y HA 0.368 4.918 4.550 0.000 0.000 0.304 102 Y C 0.805 176.677 175.900 -0.048 0.000 0.957 102 Y CA -0.393 57.664 58.100 -0.071 0.000 1.204 102 Y CB -0.335 38.075 38.460 -0.082 0.000 1.428 102 Y HN 0.051 nan 8.280 nan 0.000 0.584 103 E N 1.728 121.922 120.200 -0.012 0.000 2.511 103 E HA 0.004 4.354 4.350 0.001 0.000 0.196 103 E C -0.146 176.472 176.600 0.029 0.000 1.066 103 E CA 0.725 57.147 56.400 0.037 0.000 0.871 103 E CB 0.228 29.887 29.700 -0.068 0.000 0.863 103 E HN 0.539 nan 8.360 nan 0.000 0.520 104 D N -0.200 120.212 120.400 0.019 0.000 2.589 104 D HA 0.076 4.716 4.640 0.001 0.000 0.268 104 D C 0.842 177.156 176.300 0.024 0.000 1.182 104 D CA -0.395 53.612 54.000 0.012 0.000 1.087 104 D CB 1.037 41.832 40.800 -0.008 0.000 1.186 104 D HN -0.090 nan 8.370 nan 0.000 0.620 105 E N -0.279 119.931 120.200 0.017 0.000 2.067 105 E HA -0.026 4.324 4.350 0.001 0.000 0.194 105 E C -0.067 176.543 176.600 0.017 0.000 0.950 105 E CA 0.112 56.526 56.400 0.024 0.000 0.872 105 E CB 0.300 30.015 29.700 0.025 0.000 0.877 105 E HN 0.249 nan 8.360 nan 0.000 0.470 106 Q N 0.773 120.579 119.800 0.011 0.000 2.381 106 Q HA 0.077 4.417 4.340 0.001 0.000 0.243 106 Q C -0.274 175.717 176.000 -0.015 0.000 1.154 106 Q CA 0.433 56.239 55.803 0.006 0.000 0.899 106 Q CB 0.707 29.450 28.738 0.009 0.000 1.396 106 Q HN 0.324 nan 8.270 nan 0.000 0.485 107 S N -0.207 115.470 115.700 -0.038 0.000 1.936 107 S HA 0.013 4.483 4.470 0.001 0.000 0.184 107 S C -1.452 173.067 174.600 -0.134 0.000 0.757 107 S CA -0.198 57.962 58.200 -0.066 0.000 1.740 107 S CB -0.609 62.561 63.200 -0.050 0.000 1.156 107 S HN 0.416 nan 8.310 nan 0.000 0.474 108 P HA -0.206 nan 4.420 nan 0.000 0.216 108 P C 1.506 178.547 177.300 -0.431 0.000 1.154 108 P CA 1.913 64.746 63.100 -0.444 0.000 0.865 108 P CB -0.174 31.009 31.700 -0.862 0.000 0.789 109 E N 0.680 120.711 120.200 -0.281 0.000 2.048 109 E HA -0.264 4.087 4.350 0.001 0.000 0.202 109 E C 2.314 178.842 176.600 -0.121 0.000 1.021 109 E CA 1.779 58.103 56.400 -0.126 0.000 0.825 109 E CB -0.328 29.367 29.700 -0.008 0.000 0.756 109 E HN 0.123 nan 8.360 nan 0.000 0.454 110 K N 0.253 120.585 120.400 -0.113 0.000 2.113 110 K HA -0.181 4.139 4.320 0.001 0.000 0.208 110 K C 2.191 178.696 176.600 -0.159 0.000 1.047 110 K CA 1.597 57.822 56.287 -0.103 0.000 0.928 110 K CB -0.170 32.281 32.500 -0.082 0.000 0.716 110 K HN 0.253 nan 8.250 nan 0.000 0.446 111 I N 1.169 121.593 120.570 -0.243 0.000 2.142 111 I HA -0.310 3.860 4.170 0.001 0.000 0.240 111 I C 2.132 177.921 176.117 -0.545 0.000 1.078 111 I CA 0.855 61.910 61.300 -0.409 0.000 1.343 111 I CB -0.433 37.284 38.000 -0.472 0.000 1.046 111 I HN 0.158 nan 8.210 nan 0.000 0.405 112 I N 0.919 121.253 120.570 -0.392 0.000 2.194 112 I HA -0.334 3.837 4.170 0.001 0.000 0.246 112 I C 2.528 178.641 176.117 -0.006 0.000 1.093 112 I CA 1.729 62.916 61.300 -0.189 0.000 1.355 112 I CB -1.468 36.531 38.000 -0.001 0.000 1.046 112 I HN 0.415 nan 8.210 nan 0.000 0.413 113 E N 0.782 120.964 120.200 -0.030 0.000 2.153 113 E HA -0.198 4.152 4.350 0.001 0.000 0.194 113 E C 2.434 179.048 176.600 0.023 0.000 0.988 113 E CA 0.815 57.224 56.400 0.014 0.000 0.811 113 E CB 0.030 29.723 29.700 -0.012 0.000 0.746 113 E HN 0.461 nan 8.360 nan 0.000 0.466 114 L N -0.324 120.887 121.223 -0.021 0.000 2.072 114 L HA -0.145 4.195 4.340 0.001 0.000 0.205 114 L C 2.240 179.220 176.870 0.182 0.000 1.079 114 L CA 0.975 55.835 54.840 0.033 0.000 0.752 114 L CB -0.388 41.658 42.059 -0.022 0.000 0.906 114 L HN 0.292 nan 8.230 nan 0.000 0.436 115 Y N -0.598 119.707 120.300 0.008 0.000 2.242 115 Y HA -0.261 4.290 4.550 0.001 0.000 0.291 115 Y C 2.673 178.655 175.900 0.137 0.000 1.137 115 Y CA 0.182 58.293 58.100 0.019 0.000 1.181 115 Y CB -0.173 38.205 38.460 -0.137 0.000 0.989 115 Y HN 0.240 nan 8.280 nan 0.000 0.527 116 A N 0.420 123.439 122.820 0.332 0.000 1.873 116 A HA -0.251 4.069 4.320 0.001 0.000 0.215 116 A C 2.037 179.632 177.584 0.018 0.000 1.186 116 A CA 1.845 53.986 52.037 0.172 0.000 0.616 116 A CB -0.756 18.301 19.000 0.095 0.000 0.823 116 A HN 0.504 nan 8.150 nan 0.000 0.442 117 E N -0.551 119.661 120.200 0.020 0.000 2.077 117 E HA -0.210 4.141 4.350 0.001 0.000 0.193 117 E C 2.026 178.568 176.600 -0.096 0.000 0.989 117 E CA 1.585 57.967 56.400 -0.030 0.000 0.800 117 E CB -0.306 29.395 29.700 0.001 0.000 0.746 117 E HN 0.622 nan 8.360 nan 0.000 0.452 118 C N 0.900 120.158 119.300 -0.070 0.000 2.413 118 C HA -0.164 4.297 4.460 0.001 0.000 0.276 118 C C 2.560 177.067 174.990 -0.806 0.000 1.236 118 C CA 0.273 59.136 59.018 -0.258 0.000 1.735 118 C CB -0.884 26.855 27.740 -0.002 0.000 2.031 118 C HN 0.529 nan 8.230 nan 0.000 0.474 119 I N 1.773 122.094 120.570 -0.415 0.000 2.142 119 I HA -0.179 3.991 4.170 0.001 0.000 0.240 119 I C 2.731 178.603 176.117 -0.408 0.000 1.078 119 I CA 1.975 63.055 61.300 -0.366 0.000 1.343 119 I CB -1.287 36.629 38.000 -0.139 0.000 1.046 119 I HN 0.518 nan 8.210 nan 0.000 0.405 120 R N 0.853 121.146 120.500 -0.344 0.000 2.237 120 R HA -0.139 4.201 4.340 0.001 0.000 0.219 120 R C 2.115 178.341 176.300 -0.123 0.000 1.080 120 R CA 0.894 56.838 56.100 -0.260 0.000 0.995 120 R CB -0.722 29.466 30.300 -0.186 0.000 0.875 120 R HN 0.197 nan 8.270 nan 0.000 0.462 121 L N 0.693 121.789 121.223 -0.211 0.000 2.141 121 L HA 0.040 4.380 4.340 0.001 0.000 0.209 121 L C 1.757 178.659 176.870 0.053 0.000 1.094 121 L CA 1.526 56.294 54.840 -0.120 0.000 0.763 121 L CB -0.316 41.645 42.059 -0.164 0.000 0.908 121 L HN 0.186 nan 8.230 nan 0.000 0.437 122 F N -1.740 118.304 119.950 0.156 0.000 2.187 122 F HA -0.132 4.396 4.527 0.001 0.000 0.295 122 F C 2.273 178.228 175.800 0.258 0.000 1.091 122 F CA 0.674 58.838 58.000 0.273 0.000 1.308 122 F CB -0.506 38.745 39.000 0.419 0.000 1.030 122 F HN 0.181 nan 8.300 nan 0.000 0.487 123 H N -0.411 118.785 119.070 0.210 0.000 2.560 123 H HA -0.078 4.478 4.556 0.001 0.000 0.283 123 H C 1.922 177.287 175.328 0.063 0.000 1.028 123 H CA 0.894 57.005 56.048 0.105 0.000 1.221 123 H CB -0.047 29.733 29.762 0.029 0.000 1.363 123 H HN 0.264 nan 8.280 nan 0.000 0.594 124 S N 0.161 115.963 115.700 0.170 0.000 2.540 124 S HA 0.136 4.606 4.470 0.001 0.000 0.218 124 S C 0.589 175.211 174.600 0.037 0.000 0.977 124 S CA -0.390 57.855 58.200 0.075 0.000 0.918 124 S CB 0.067 63.288 63.200 0.035 0.000 0.806 124 S HN 0.118 nan 8.310 nan 0.000 0.496 125 I N 3.109 123.711 120.570 0.053 0.000 2.352 125 I HA 0.195 4.365 4.170 0.001 0.000 0.290 125 I C -0.175 175.978 176.117 0.060 0.000 1.036 125 I CA -0.511 60.777 61.300 -0.020 0.000 1.336 125 I CB 0.812 38.710 38.000 -0.170 0.000 1.407 125 I HN 0.054 nan 8.210 nan 0.000 0.497 126 D N 7.484 127.906 120.400 0.037 0.000 2.385 126 D HA 0.015 4.655 4.640 0.001 0.000 0.260 126 D C 1.096 177.527 176.300 0.217 0.000 1.326 126 D CA -0.009 54.044 54.000 0.089 0.000 1.023 126 D CB 0.317 41.146 40.800 0.047 0.000 1.083 126 D HN 0.459 nan 8.370 nan 0.000 0.517 127 I N 0.283 120.966 120.570 0.188 0.000 3.616 127 I HA 0.022 4.192 4.170 0.001 0.000 0.306 127 I C 1.205 177.370 176.117 0.079 0.000 1.232 127 I CA -0.319 61.089 61.300 0.179 0.000 1.182 127 I CB -0.122 37.938 38.000 0.099 0.000 1.007 127 I HN 0.015 nan 8.210 nan 0.000 0.479 128 S N 2.500 118.261 115.700 0.102 0.000 2.349 128 S HA -0.185 4.285 4.470 0.001 0.000 0.216 128 S C 1.311 175.920 174.600 0.014 0.000 1.033 128 S CA 1.788 60.016 58.200 0.047 0.000 1.021 128 S CB -0.408 62.825 63.200 0.055 0.000 0.968 128 S HN 0.771 nan 8.310 nan 0.000 0.426 129 D N 0.570 121.011 120.400 0.067 0.000 2.690 129 D HA 0.106 4.746 4.640 0.001 0.000 0.236 129 D C -0.129 176.080 176.300 -0.152 0.000 1.218 129 D CA -0.193 53.810 54.000 0.006 0.000 0.829 129 D CB -0.656 40.195 40.800 0.084 0.000 1.009 129 D HN 0.157 nan 8.370 nan 0.000 0.482 130 C N 1.444 120.554 119.300 -0.316 0.000 2.653 130 C HA 0.093 4.553 4.460 0.001 0.000 0.421 130 C C -0.627 173.937 174.990 -0.710 0.000 1.334 130 C CA -1.078 57.425 59.018 -0.858 0.000 1.885 130 C CB 0.726 28.097 27.740 -0.615 0.000 2.645 130 C HN 0.253 nan 8.230 nan 0.000 0.601 131 P HA -0.042 nan 4.420 nan 0.000 0.215 131 P C -0.837 175.996 177.300 -0.780 0.000 1.153 131 P CA 1.599 64.242 63.100 -0.762 0.000 0.853 131 P CB 0.037 31.307 31.700 -0.717 0.000 0.788 132 Y N -2.366 117.724 120.300 -0.349 0.000 2.545 132 Y HA 0.461 5.011 4.550 0.001 0.000 0.348 132 Y C 0.219 175.957 175.900 -0.269 0.000 1.002 132 Y CA -1.016 56.924 58.100 -0.267 0.000 1.039 132 Y CB 1.631 39.945 38.460 -0.243 0.000 1.271 132 Y HN -0.364 nan 8.280 nan 0.000 0.467 133 T N -1.661 112.876 114.554 -0.029 0.000 2.792 133 T HA 0.421 4.771 4.350 0.001 0.000 0.280 133 T C -0.603 174.022 174.700 -0.125 0.000 0.990 133 T CA -1.033 61.002 62.100 -0.108 0.000 0.960 133 T CB 0.749 69.563 68.868 -0.090 0.000 0.939 133 T HN 0.683 nan 8.240 nan 0.000 0.439 134 N N 1.813 120.392 118.700 -0.201 0.000 2.635 134 N HA 0.225 4.965 4.740 0.001 0.000 0.307 134 N C 0.420 175.829 175.510 -0.167 0.000 1.433 134 N CA -0.532 52.384 53.050 -0.224 0.000 0.973 134 N CB 0.555 38.819 38.487 -0.370 0.000 1.304 134 N HN 0.798 nan 8.380 nan 0.000 0.507 135 S N -0.640 115.002 115.700 -0.097 0.000 2.572 135 S HA 0.072 4.542 4.470 0.001 0.000 0.267 135 S C 1.421 176.035 174.600 0.024 0.000 1.361 135 S CA -0.491 57.687 58.200 -0.037 0.000 1.009 135 S CB 0.809 63.993 63.200 -0.026 0.000 0.888 135 S HN 0.251 nan 8.310 nan 0.000 0.553 136 L N 0.494 121.768 121.223 0.084 0.000 1.989 136 L HA -0.136 4.205 4.340 0.001 0.000 0.211 136 L C 2.564 179.493 176.870 0.099 0.000 1.071 136 L CA 1.832 56.758 54.840 0.143 0.000 0.749 136 L CB -0.673 41.484 42.059 0.164 0.000 0.890 136 L HN 0.722 nan 8.230 nan 0.000 0.431 137 D N -0.908 119.525 120.400 0.055 0.000 2.190 137 D HA -0.206 4.435 4.640 0.001 0.000 0.200 137 D C 2.337 178.669 176.300 0.054 0.000 0.992 137 D CA 1.624 55.651 54.000 0.044 0.000 0.854 137 D CB 0.099 40.911 40.800 0.020 0.000 0.936 137 D HN 0.219 nan 8.370 nan 0.000 0.462 138 S N -0.020 115.703 115.700 0.038 0.000 2.355 138 S HA -0.111 4.360 4.470 0.001 0.000 0.222 138 S C 1.909 176.545 174.600 0.060 0.000 1.031 138 S CA 0.814 59.029 58.200 0.026 0.000 0.993 138 S CB 0.160 63.352 63.200 -0.014 0.000 0.859 138 S HN 0.203 nan 8.310 nan 0.000 0.453 139 R N 0.486 121.039 120.500 0.088 0.000 2.073 139 R HA 0.107 4.447 4.340 0.001 0.000 0.229 139 R C 2.357 178.816 176.300 0.266 0.000 1.120 139 R CA 1.211 57.414 56.100 0.172 0.000 0.967 139 R CB -0.551 29.851 30.300 0.170 0.000 0.862 139 R HN 0.416 nan 8.270 nan 0.000 0.436 140 L N 0.399 121.750 121.223 0.214 0.000 2.191 140 L HA -0.127 4.214 4.340 0.001 0.000 0.212 140 L C 2.611 179.641 176.870 0.267 0.000 1.103 140 L CA 1.130 56.105 54.840 0.226 0.000 0.769 140 L CB -0.663 41.456 42.059 0.100 0.000 0.908 140 L HN 0.241 nan 8.230 nan 0.000 0.438 141 A N 0.252 123.182 122.820 0.184 0.000 1.872 141 A HA -0.222 4.098 4.320 0.001 0.000 0.214 141 A C 2.290 179.980 177.584 0.176 0.000 1.187 141 A CA 1.466 53.599 52.037 0.160 0.000 0.614 141 A CB -0.469 18.587 19.000 0.094 0.000 0.826 141 A HN 0.465 nan 8.150 nan 0.000 0.442 142 E N -0.376 119.926 120.200 0.170 0.000 2.058 142 E HA -0.246 4.105 4.350 0.001 0.000 0.194 142 E C 1.888 178.645 176.600 0.262 0.000 0.997 142 E CA 1.667 58.184 56.400 0.195 0.000 0.801 142 E CB -0.261 29.549 29.700 0.183 0.000 0.746 142 E HN 0.407 nan 8.360 nan 0.000 0.450 143 L N 1.692 123.057 121.223 0.237 0.000 2.056 143 L HA -0.137 4.203 4.340 0.001 0.000 0.207 143 L C 1.996 178.855 176.870 -0.017 0.000 1.078 143 L CA 2.455 57.322 54.840 0.044 0.000 0.749 143 L CB -0.679 41.397 42.059 0.028 0.000 0.901 143 L HN 0.206 nan 8.230 nan 0.000 0.433 144 D N -1.695 118.726 120.400 0.035 0.000 2.123 144 D HA -0.335 4.305 4.640 0.001 0.000 0.196 144 D C 2.164 178.402 176.300 -0.103 0.000 0.992 144 D CA 1.765 55.653 54.000 -0.186 0.000 0.833 144 D CB -0.365 40.411 40.800 -0.040 0.000 0.954 144 D HN 0.533 nan 8.370 nan 0.000 0.455 145 Y N 0.823 121.080 120.300 -0.072 0.000 2.128 145 Y HA -0.159 4.392 4.550 0.001 0.000 0.284 145 Y C 2.053 177.908 175.900 -0.075 0.000 1.154 145 Y CA 1.712 59.778 58.100 -0.057 0.000 1.149 145 Y CB -0.413 38.042 38.460 -0.009 0.000 0.976 145 Y HN 0.028 nan 8.280 nan 0.000 0.505 146 L N -0.279 120.891 121.223 -0.088 0.000 1.989 146 L HA -0.260 4.080 4.340 0.001 0.000 0.211 146 L C 2.513 179.247 176.870 -0.227 0.000 1.071 146 L CA 1.632 56.379 54.840 -0.155 0.000 0.749 146 L CB -0.949 41.130 42.059 0.034 0.000 0.890 146 L HN 0.282 nan 8.230 nan 0.000 0.431 147 L N -0.229 120.868 121.223 -0.211 0.000 2.127 147 L HA -0.207 4.133 4.340 0.001 0.000 0.211 147 L C 2.254 178.989 176.870 -0.225 0.000 1.089 147 L CA 0.946 55.655 54.840 -0.219 0.000 0.757 147 L CB -0.713 41.177 42.059 -0.281 0.000 0.899 147 L HN 0.369 nan 8.230 nan 0.000 0.434 148 N N 0.313 118.855 118.700 -0.263 0.000 2.453 148 N HA -0.087 4.653 4.740 0.001 0.000 0.183 148 N C 0.430 175.789 175.510 -0.251 0.000 1.041 148 N CA 0.790 53.694 53.050 -0.242 0.000 0.900 148 N CB 0.006 38.354 38.487 -0.233 0.000 0.961 148 N HN 0.439 nan 8.380 nan 0.000 0.443 149 N N 0.470 118.987 118.700 -0.306 0.000 2.517 149 N HA 0.005 4.746 4.740 0.001 0.000 0.285 149 N C -0.434 174.950 175.510 -0.210 0.000 1.528 149 N CA -0.138 52.745 53.050 -0.278 0.000 0.892 149 N CB 0.759 39.007 38.487 -0.400 0.000 1.356 149 N HN -0.045 nan 8.380 nan 0.000 0.495 150 D N 0.467 120.771 120.400 -0.160 0.000 3.044 150 D HA -0.209 4.432 4.640 0.001 0.000 0.223 150 D C -0.301 175.946 176.300 -0.089 0.000 1.191 150 D CA 0.751 54.689 54.000 -0.104 0.000 0.881 150 D CB -0.985 39.770 40.800 -0.075 0.000 1.115 150 D HN 0.415 nan 8.370 nan 0.000 0.408 151 L N -1.003 120.141 121.223 -0.131 0.000 2.650 151 L HA 0.464 4.804 4.340 0.001 0.000 0.239 151 L C 1.145 178.012 176.870 -0.005 0.000 1.412 151 L CA 0.226 55.014 54.840 -0.087 0.000 1.219 151 L CB -0.744 41.205 42.059 -0.184 0.000 1.534 151 L HN 0.224 nan 8.230 nan 0.000 0.430 152 A N -0.261 122.561 122.820 0.004 0.000 3.827 152 A HA 0.673 4.994 4.320 0.001 0.000 0.199 152 A C -1.139 176.488 177.584 0.072 0.000 0.867 152 A CA -0.569 51.491 52.037 0.037 0.000 0.776 152 A CB 1.058 20.062 19.000 0.008 0.000 1.446 152 A HN 0.208 nan 8.150 nan 0.000 0.768 153 D N 0.547 121.018 120.400 0.119 0.000 2.505 153 D HA 0.419 5.059 4.640 0.001 0.000 0.250 153 D C 0.307 176.687 176.300 0.133 0.000 1.164 153 D CA -0.182 53.889 54.000 0.118 0.000 0.870 153 D CB 1.741 42.621 40.800 0.133 0.000 1.160 153 D HN 0.065 nan 8.370 nan 0.000 0.549 154 V N 1.892 121.853 119.914 0.078 0.000 3.174 154 V HA -0.127 3.993 4.120 0.001 0.000 0.254 154 V C 1.439 177.537 176.094 0.006 0.000 1.120 154 V CA 1.062 63.398 62.300 0.061 0.000 1.114 154 V CB -0.436 31.413 31.823 0.044 0.000 0.756 154 V HN 0.498 nan 8.190 nan 0.000 0.467 155 D N 0.450 120.852 120.400 0.004 0.000 1.922 155 D HA -0.212 4.428 4.640 0.001 0.000 0.271 155 D C 1.161 177.423 176.300 -0.063 0.000 1.182 155 D CA 1.032 55.020 54.000 -0.019 0.000 1.033 155 D CB -0.736 40.064 40.800 -0.000 0.000 1.642 155 D HN 0.360 nan 8.370 nan 0.000 0.576 156 C N 0.826 120.089 119.300 -0.061 0.000 2.482 156 C HA 0.246 4.707 4.460 0.001 0.000 0.378 156 C C -0.537 174.329 174.990 -0.207 0.000 1.284 156 C CA -0.459 58.492 59.018 -0.112 0.000 1.826 156 C CB -1.044 26.659 27.740 -0.061 0.000 2.473 156 C HN 0.256 nan 8.230 nan 0.000 0.562 157 E N 4.817 124.767 120.200 -0.417 0.000 2.256 157 E HA 0.130 4.480 4.350 0.001 0.000 0.243 157 E C 0.296 176.411 176.600 -0.808 0.000 0.925 157 E CA -0.116 55.694 56.400 -0.982 0.000 0.748 157 E CB 0.751 29.621 29.700 -1.382 0.000 1.206 157 E HN 0.738 nan 8.360 nan 0.000 0.428 158 N N 1.467 119.946 118.700 -0.368 0.000 2.205 158 N HA -0.191 4.549 4.740 0.001 0.000 0.186 158 N C 1.599 177.068 175.510 -0.068 0.000 1.015 158 N CA 1.697 54.665 53.050 -0.137 0.000 0.862 158 N CB -0.105 38.400 38.487 0.030 0.000 0.986 158 N HN 0.612 nan 8.380 nan 0.000 0.429 159 W N 1.723 123.053 121.300 0.049 0.000 2.338 159 W HA -0.043 4.617 4.660 0.000 0.000 0.304 159 W C 1.387 177.927 176.519 0.036 0.000 1.212 159 W CA 0.564 57.947 57.345 0.064 0.000 1.264 159 W CB -0.696 28.833 29.460 0.116 0.000 1.142 159 W HN -0.048 nan 8.180 nan 0.000 0.512 160 E N 0.489 120.437 120.200 -0.420 0.000 2.208 160 E HA -0.322 4.028 4.350 0.001 0.000 0.202 160 E C 1.839 178.380 176.600 -0.099 0.000 1.014 160 E CA 2.192 58.463 56.400 -0.216 0.000 0.819 160 E CB -0.244 29.239 29.700 -0.361 0.000 0.735 160 E HN 0.481 nan 8.360 nan 0.000 0.469 161 E N 0.794 120.935 120.200 -0.099 0.000 2.075 161 E HA -0.101 4.249 4.350 0.001 0.000 0.190 161 E C 1.745 178.326 176.600 -0.031 0.000 0.969 161 E CA 0.880 57.241 56.400 -0.064 0.000 0.815 161 E CB -0.024 29.636 29.700 -0.066 0.000 0.776 161 E HN 0.025 nan 8.360 nan 0.000 0.457 162 D N -0.311 120.093 120.400 0.007 0.000 2.144 162 D HA -0.062 4.578 4.640 0.001 0.000 0.200 162 D C 0.665 176.970 176.300 0.008 0.000 0.978 162 D CA 1.436 55.453 54.000 0.027 0.000 0.833 162 D CB 0.169 41.013 40.800 0.073 0.000 0.961 162 D HN 0.370 nan 8.370 nan 0.000 0.470 163 T N -2.815 111.752 114.554 0.022 0.000 2.883 163 T HA 0.480 4.830 4.350 0.001 0.000 0.284 163 T C -2.372 172.178 174.700 -0.250 0.000 1.041 163 T CA -1.074 60.949 62.100 -0.129 0.000 1.007 163 T CB 2.399 71.258 68.868 -0.015 0.000 1.220 163 T HN -0.242 nan 8.240 nan 0.000 0.552 164 P HA 0.332 nan 4.420 nan 0.000 0.272 164 P C -0.598 176.451 177.300 -0.419 0.000 1.408 164 P CA -0.413 62.396 63.100 -0.485 0.000 0.996 164 P CB -0.242 31.148 31.700 -0.517 0.000 1.481 165 F N 0.535 120.515 119.950 0.051 0.000 2.375 165 F HA 0.361 4.889 4.527 0.000 0.000 0.333 165 F C 1.927 177.854 175.800 0.211 0.000 1.104 165 F CA -0.775 57.272 58.000 0.078 0.000 1.149 165 F CB 1.010 40.010 39.000 0.000 0.000 1.190 165 F HN -0.315 nan 8.300 nan 0.000 0.533 166 K N 1.201 121.807 120.400 0.344 0.000 2.108 166 K HA 0.004 4.324 4.320 0.001 0.000 0.204 166 K C -0.336 176.506 176.600 0.403 0.000 1.036 166 K CA 0.910 57.374 56.287 0.295 0.000 0.965 166 K CB -0.084 32.516 32.500 0.166 0.000 0.804 166 K HN 0.759 nan 8.250 nan 0.000 0.454 167 D N -1.255 119.299 120.400 0.257 0.000 2.181 167 D HA 0.226 4.866 4.640 0.001 0.000 0.248 167 D C -1.936 174.342 176.300 -0.036 0.000 1.020 167 D CA -2.082 52.031 54.000 0.188 0.000 0.891 167 D CB 1.870 42.724 40.800 0.091 0.000 1.187 167 D HN -0.165 nan 8.370 nan 0.000 0.443 168 P HA -0.261 nan 4.420 nan 0.000 0.217 168 P C 1.412 178.500 177.300 -0.354 0.000 1.158 168 P CA 1.134 63.883 63.100 -0.585 0.000 0.887 168 P CB 0.094 31.540 31.700 -0.422 0.000 0.792 169 R N 0.059 120.432 120.500 -0.211 0.000 2.134 169 R HA -0.222 4.118 4.340 0.001 0.000 0.248 169 R C 2.074 178.327 176.300 -0.079 0.000 1.143 169 R CA 1.880 57.896 56.100 -0.139 0.000 0.957 169 R CB -1.066 29.171 30.300 -0.105 0.000 0.867 169 R HN 0.437 nan 8.270 nan 0.000 0.441 170 E N 0.110 120.207 120.200 -0.173 0.000 2.028 170 E HA -0.181 4.170 4.350 0.001 0.000 0.191 170 E C 1.950 178.171 176.600 -0.631 0.000 0.988 170 E CA 0.948 57.162 56.400 -0.310 0.000 0.799 170 E CB -0.271 29.300 29.700 -0.215 0.000 0.755 170 E HN 0.054 nan 8.360 nan 0.000 0.447 171 L N 0.610 121.421 121.223 -0.686 0.000 2.191 171 L HA -0.185 4.155 4.340 0.001 0.000 0.212 171 L C 2.115 178.824 176.870 -0.268 0.000 1.103 171 L CA 1.609 56.079 54.840 -0.617 0.000 0.769 171 L CB -0.611 41.176 42.059 -0.453 0.000 0.908 171 L HN 0.174 nan 8.230 nan 0.000 0.438 172 Y N 0.220 120.322 120.300 -0.329 0.000 2.109 172 Y HA -0.230 4.320 4.550 0.001 0.000 0.285 172 Y C 2.243 178.060 175.900 -0.138 0.000 1.131 172 Y CA 2.093 60.071 58.100 -0.203 0.000 1.121 172 Y CB -0.394 37.949 38.460 -0.195 0.000 0.987 172 Y HN 0.250 nan 8.280 nan 0.000 0.495 173 D N -0.136 120.211 120.400 -0.087 0.000 2.178 173 D HA -0.198 4.442 4.640 0.001 0.000 0.201 173 D C 1.945 178.161 176.300 -0.141 0.000 0.980 173 D CA 1.319 55.236 54.000 -0.137 0.000 0.842 173 D CB -0.586 40.215 40.800 0.003 0.000 0.948 173 D HN 0.440 nan 8.370 nan 0.000 0.472 174 F N 1.246 121.002 119.950 -0.323 0.000 2.113 174 F HA -0.051 4.476 4.527 0.001 0.000 0.297 174 F C 2.083 177.803 175.800 -0.133 0.000 1.103 174 F CA 0.961 58.816 58.000 -0.242 0.000 1.248 174 F CB -0.330 38.427 39.000 -0.406 0.000 0.999 174 F HN -0.139 nan 8.300 nan 0.000 0.475 175 L N 0.199 121.281 121.223 -0.235 0.000 2.201 175 L HA -0.176 4.164 4.340 0.001 0.000 0.212 175 L C 2.469 179.259 176.870 -0.134 0.000 1.105 175 L CA 1.371 56.088 54.840 -0.204 0.000 0.775 175 L CB -0.681 41.258 42.059 -0.199 0.000 0.913 175 L HN 0.126 nan 8.230 nan 0.000 0.440 176 K N 0.015 120.245 120.400 -0.283 0.000 2.217 176 K HA -0.136 4.184 4.320 0.001 0.000 0.202 176 K C 2.049 178.539 176.600 -0.184 0.000 1.051 176 K CA 1.642 57.772 56.287 -0.262 0.000 0.952 176 K CB 0.111 32.363 32.500 -0.414 0.000 0.736 176 K HN 0.401 nan 8.250 nan 0.000 0.453 177 T N -1.765 112.667 114.554 -0.203 0.000 3.009 177 T HA 0.055 4.406 4.350 0.001 0.000 0.258 177 T C 1.298 175.874 174.700 -0.206 0.000 1.063 177 T CA 0.310 62.307 62.100 -0.172 0.000 1.139 177 T CB 0.095 68.884 68.868 -0.132 0.000 0.890 177 T HN 0.077 nan 8.240 nan 0.000 0.471 178 E N 1.398 121.423 120.200 -0.291 0.000 2.489 178 E HA 0.126 4.476 4.350 0.001 0.000 0.193 178 E C 0.629 177.031 176.600 -0.330 0.000 1.057 178 E CA 0.017 56.242 56.400 -0.291 0.000 0.866 178 E CB -0.183 29.279 29.700 -0.397 0.000 0.916 178 E HN 0.639 nan 8.360 nan 0.000 0.500 179 K N 3.417 123.649 120.400 -0.280 0.000 2.404 179 K HA -0.056 4.264 4.320 0.001 0.000 0.271 179 K C -1.915 174.434 176.600 -0.418 0.000 1.130 179 K CA -0.509 55.538 56.287 -0.400 0.000 1.181 179 K CB 0.438 32.840 32.500 -0.163 0.000 0.840 179 K HN -0.081 nan 8.250 nan 0.000 0.483 180 P HA 0.108 nan 4.420 nan 0.000 0.307 180 P C -0.744 176.451 177.300 -0.174 0.000 1.306 180 P CA -0.283 62.602 63.100 -0.357 0.000 0.742 180 P CB 0.533 31.972 31.700 -0.435 0.000 1.349 181 E N 0.201 120.348 120.200 -0.089 0.000 2.266 181 E HA 0.240 4.590 4.350 0.001 0.000 0.277 181 E C -0.166 176.465 176.600 0.051 0.000 1.018 181 E CA -0.131 56.259 56.400 -0.017 0.000 0.840 181 E CB 0.982 30.680 29.700 -0.003 0.000 1.082 181 E HN 0.345 nan 8.360 nan 0.000 0.395 182 E N 1.406 121.635 120.200 0.050 0.000 2.212 182 E HA 0.342 4.692 4.350 0.001 0.000 0.270 182 E C -0.367 176.264 176.600 0.052 0.000 0.956 182 E CA -0.559 55.886 56.400 0.076 0.000 0.825 182 E CB 1.879 31.609 29.700 0.050 0.000 1.167 182 E HN 0.290 nan 8.360 nan 0.000 0.400 183 E N 3.117 123.344 120.200 0.045 0.000 2.409 183 E HA 0.165 4.516 4.350 0.001 0.000 0.259 183 E C -1.194 175.379 176.600 -0.045 0.000 0.932 183 E CA -0.346 56.057 56.400 0.005 0.000 0.809 183 E CB 0.741 30.453 29.700 0.019 0.000 1.341 183 E HN 0.452 nan 8.360 nan 0.000 0.405 184 L N 4.275 125.462 121.223 -0.059 0.000 2.477 184 L HA 0.292 4.632 4.340 0.001 0.000 0.272 184 L C -0.069 176.730 176.870 -0.119 0.000 1.157 184 L CA -0.127 54.657 54.840 -0.094 0.000 0.889 184 L CB 0.332 42.343 42.059 -0.080 0.000 1.158 184 L HN 0.283 nan 8.230 nan 0.000 0.473 185 V N 2.298 122.112 119.914 -0.167 0.000 3.105 185 V HA 0.375 4.496 4.120 0.001 0.000 0.311 185 V C -0.603 175.419 176.094 -0.120 0.000 1.287 185 V CA -0.866 61.332 62.300 -0.171 0.000 1.066 185 V CB 2.219 33.812 31.823 -0.384 0.000 1.105 185 V HN 0.423 nan 8.190 nan 0.000 0.462 186 F N 1.850 121.712 119.950 -0.146 0.000 2.472 186 F HA 0.577 5.104 4.527 0.001 0.000 0.364 186 F C 0.440 176.066 175.800 -0.291 0.000 1.090 186 F CA 0.430 58.336 58.000 -0.157 0.000 1.188 186 F CB 0.809 39.789 39.000 -0.033 0.000 1.105 186 F HN 0.446 nan 8.300 nan 0.000 0.536 187 S N 5.319 120.344 115.700 -1.125 0.000 2.482 187 S HA 0.181 4.651 4.470 0.001 0.000 0.303 187 S C 0.845 174.623 174.600 -1.370 0.000 1.091 187 S CA -0.615 56.962 58.200 -1.038 0.000 1.057 187 S CB 0.590 63.290 63.200 -0.834 0.000 1.031 187 S HN 0.888 nan 8.310 nan 0.000 0.485 188 H N 3.748 122.087 119.070 -1.218 0.000 2.462 188 H HA 0.038 4.594 4.556 0.001 0.000 0.292 188 H C 1.652 176.599 175.328 -0.635 0.000 1.049 188 H CA 2.090 57.589 56.048 -0.914 0.000 1.334 188 H CB -0.086 29.291 29.762 -0.642 0.000 1.404 188 H HN 1.053 nan 8.280 nan 0.000 0.544 189 G N 0.750 109.154 108.800 -0.660 0.000 2.347 189 G HA2 -0.313 3.648 3.960 0.001 0.000 0.247 189 G HA3 -0.313 3.648 3.960 0.001 0.000 0.247 189 G C 0.408 175.152 174.900 -0.259 0.000 1.037 189 G CA 0.773 45.496 45.100 -0.628 0.000 0.622 189 G HN 0.584 nan 8.290 nan 0.000 0.521 190 D N -0.864 119.488 120.400 -0.080 0.000 3.453 190 D HA 0.291 4.931 4.640 0.001 0.000 0.312 190 D C -0.087 176.510 176.300 0.494 0.000 1.349 190 D CA -0.589 53.558 54.000 0.244 0.000 0.739 190 D CB -0.297 40.597 40.800 0.157 0.000 1.312 190 D HN 0.320 nan 8.370 nan 0.000 0.628 191 L N 1.681 123.135 121.223 0.386 0.000 2.623 191 L HA 0.574 4.914 4.340 0.001 0.000 0.281 191 L C 0.490 177.501 176.870 0.235 0.000 1.150 191 L CA 0.584 55.519 54.840 0.159 0.000 0.965 191 L CB 0.019 42.076 42.059 -0.003 0.000 1.303 191 L HN 0.253 nan 8.230 nan 0.000 0.467 192 G N 2.996 111.894 108.800 0.163 0.000 2.511 192 G HA2 0.281 4.241 3.960 0.001 0.000 0.318 192 G HA3 0.281 4.241 3.960 0.001 0.000 0.318 192 G C 0.116 175.051 174.900 0.058 0.000 1.210 192 G CA -0.130 45.038 45.100 0.112 0.000 0.969 192 G HN 0.675 nan 8.290 nan 0.000 0.484 193 D N -0.969 119.470 120.400 0.066 0.000 2.348 193 D HA -0.092 4.548 4.640 0.001 0.000 0.248 193 D C 1.208 177.540 176.300 0.054 0.000 1.142 193 D CA 0.779 54.848 54.000 0.115 0.000 0.904 193 D CB 0.112 41.026 40.800 0.190 0.000 0.901 193 D HN 0.291 nan 8.370 nan 0.000 0.523 194 S N -1.480 114.234 115.700 0.024 0.000 2.819 194 S HA 0.182 4.653 4.470 0.001 0.000 0.249 194 S C 0.662 175.234 174.600 -0.048 0.000 1.030 194 S CA -0.754 57.425 58.200 -0.036 0.000 1.052 194 S CB -0.352 62.864 63.200 0.025 0.000 1.017 194 S HN 0.217 nan 8.310 nan 0.000 0.576 195 N N 0.758 119.457 118.700 -0.001 0.000 2.257 195 N HA 0.369 5.110 4.740 0.001 0.000 0.200 195 N C -0.445 175.127 175.510 0.104 0.000 1.163 195 N CA -0.060 53.072 53.050 0.137 0.000 0.891 195 N CB 0.682 39.327 38.487 0.263 0.000 1.067 195 N HN 0.363 nan 8.380 nan 0.000 0.497 196 I N 1.254 121.771 120.570 -0.088 0.000 2.396 196 I HA 0.256 4.426 4.170 0.001 0.000 0.292 196 I C -0.973 174.901 176.117 -0.405 0.000 0.999 196 I CA -0.366 60.824 61.300 -0.185 0.000 1.310 196 I CB 0.624 38.586 38.000 -0.064 0.000 1.404 196 I HN -0.182 nan 8.210 nan 0.000 0.496 197 F N 4.967 124.769 119.950 -0.247 0.000 2.449 197 F HA 0.473 5.001 4.527 0.000 0.000 0.342 197 F C 0.002 175.711 175.800 -0.151 0.000 1.127 197 F CA -0.741 57.166 58.000 -0.153 0.000 0.975 197 F CB 1.750 40.673 39.000 -0.128 0.000 1.146 197 F HN 0.047 nan 8.300 nan 0.000 0.444 198 V N 2.655 122.578 119.914 0.014 0.000 2.716 198 V HA 0.571 4.691 4.120 0.001 0.000 0.304 198 V C -0.457 175.654 176.094 0.029 0.000 1.053 198 V CA -1.113 61.185 62.300 -0.003 0.000 0.984 198 V CB 1.768 33.572 31.823 -0.032 0.000 1.021 198 V HN 0.696 nan 8.190 nan 0.000 0.467 199 K N 2.098 122.504 120.400 0.011 0.000 2.729 199 K HA 0.278 4.598 4.320 0.001 0.000 0.269 199 K C -1.088 175.513 176.600 0.002 0.000 1.065 199 K CA -0.390 55.905 56.287 0.014 0.000 1.000 199 K CB 0.581 33.092 32.500 0.018 0.000 1.283 199 K HN 0.798 nan 8.250 nan 0.000 0.491 200 D N 3.424 123.824 120.400 -0.001 0.000 2.737 200 D HA -0.151 4.489 4.640 0.001 0.000 0.243 200 D C 0.659 176.954 176.300 -0.009 0.000 1.109 200 D CA 1.788 55.785 54.000 -0.005 0.000 0.702 200 D CB -0.949 39.850 40.800 -0.003 0.000 1.068 200 D HN 1.114 nan 8.370 nan 0.000 0.432 201 G N -0.588 108.203 108.800 -0.015 0.000 2.205 201 G HA2 -0.370 3.590 3.960 0.001 0.000 0.269 201 G HA3 -0.370 3.590 3.960 0.001 0.000 0.269 201 G C 0.362 175.252 174.900 -0.018 0.000 0.977 201 G CA 1.080 46.168 45.100 -0.020 0.000 0.652 201 G HN 0.354 nan 8.290 nan 0.000 0.539 202 K N 0.259 120.651 120.400 -0.013 0.000 2.221 202 K HA 0.608 4.928 4.320 0.001 0.000 0.258 202 K C 0.225 176.816 176.600 -0.015 0.000 0.944 202 K CA -0.958 55.324 56.287 -0.010 0.000 0.823 202 K CB 2.206 34.704 32.500 -0.005 0.000 1.113 202 K HN 0.267 nan 8.250 nan 0.000 0.431 203 V N 2.893 122.796 119.914 -0.017 0.000 2.617 203 V HA -0.056 4.065 4.120 0.001 0.000 0.304 203 V C 0.858 176.921 176.094 -0.053 0.000 1.040 203 V CA 1.211 63.478 62.300 -0.055 0.000 1.149 203 V CB 0.258 32.063 31.823 -0.031 0.000 0.914 203 V HN 0.963 nan 8.190 nan 0.000 0.487 204 S N 3.525 119.176 115.700 -0.082 0.000 2.787 204 S HA 0.495 4.965 4.470 0.001 0.000 0.255 204 S C 0.324 174.888 174.600 -0.060 0.000 1.051 204 S CA 0.180 58.356 58.200 -0.040 0.000 1.124 204 S CB 0.655 63.853 63.200 -0.003 0.000 1.104 204 S HN 1.424 nan 8.310 nan 0.000 0.623 205 G N 0.341 109.046 108.800 -0.159 0.000 2.742 205 G HA2 0.640 4.600 3.960 0.001 0.000 0.296 205 G HA3 0.640 4.600 3.960 0.001 0.000 0.296 205 G C -1.850 172.880 174.900 -0.283 0.000 1.436 205 G CA -0.680 44.355 45.100 -0.108 0.000 0.928 205 G HN 0.169 nan 8.290 nan 0.000 0.520 206 F N 0.727 120.839 119.950 0.271 0.000 2.578 206 F HA 0.734 5.261 4.527 0.000 0.000 0.311 206 F C 0.409 176.377 175.800 0.280 0.000 1.094 206 F CA -0.823 57.368 58.000 0.319 0.000 0.923 206 F CB 2.579 41.775 39.000 0.326 0.000 1.230 206 F HN 0.630 nan 8.300 nan 0.000 0.450 207 I N -1.765 119.129 120.570 0.540 0.000 3.352 207 I HA 0.621 4.791 4.170 0.001 0.000 0.316 207 I C -1.122 175.190 176.117 0.326 0.000 1.214 207 I CA -0.995 60.509 61.300 0.340 0.000 0.934 207 I CB 2.116 40.258 38.000 0.236 0.000 1.310 207 I HN 0.543 nan 8.210 nan 0.000 0.475 208 D N 1.725 122.228 120.400 0.173 0.000 2.990 208 D HA -0.128 4.513 4.640 0.001 0.000 0.245 208 D C -0.498 175.779 176.300 -0.038 0.000 1.120 208 D CA 0.658 54.720 54.000 0.103 0.000 0.838 208 D CB -0.356 40.544 40.800 0.167 0.000 1.000 208 D HN 0.636 nan 8.370 nan 0.000 0.420 209 L N 0.526 121.712 121.223 -0.062 0.000 3.017 209 L HA 0.318 4.658 4.340 0.001 0.000 0.255 209 L C 2.329 179.083 176.870 -0.194 0.000 1.247 209 L CA 0.196 54.925 54.840 -0.184 0.000 1.038 209 L CB 0.588 42.623 42.059 -0.040 0.000 1.380 209 L HN 0.296 nan 8.230 nan 0.000 0.548 210 G N 0.340 109.036 108.800 -0.175 0.000 2.422 210 G HA2 -0.160 3.800 3.960 0.001 0.000 0.218 210 G HA3 -0.160 3.800 3.960 0.001 0.000 0.218 210 G C 1.516 176.229 174.900 -0.311 0.000 1.140 210 G CA 0.142 45.124 45.100 -0.197 0.000 0.775 210 G HN 0.334 nan 8.290 nan 0.000 0.545 211 R N 0.755 121.038 120.500 -0.361 0.000 2.391 211 R HA 0.237 4.577 4.340 0.001 0.000 0.249 211 R C 0.177 176.159 176.300 -0.530 0.000 0.957 211 R CA -0.217 55.618 56.100 -0.441 0.000 1.093 211 R CB 0.375 30.419 30.300 -0.427 0.000 1.156 211 R HN 0.137 nan 8.270 nan 0.000 0.526 212 S N 0.426 115.833 115.700 -0.488 0.000 2.576 212 S HA 0.547 5.017 4.470 0.001 0.000 0.276 212 S C 0.678 175.000 174.600 -0.462 0.000 1.339 212 S CA 0.190 58.057 58.200 -0.554 0.000 1.039 212 S CB 1.580 64.591 63.200 -0.314 0.000 0.902 212 S HN 0.574 nan 8.310 nan 0.000 0.516 213 G N 1.695 110.134 108.800 -0.602 0.000 2.350 213 G HA2 0.122 4.082 3.960 0.001 0.000 0.282 213 G HA3 0.122 4.082 3.960 0.001 0.000 0.282 213 G C -1.739 172.896 174.900 -0.442 0.000 1.314 213 G CA -1.183 43.682 45.100 -0.392 0.000 0.915 213 G HN 0.602 nan 8.290 nan 0.000 0.499 214 R N 0.202 120.526 120.500 -0.294 0.000 2.298 214 R HA 0.631 4.971 4.340 0.001 0.000 0.310 214 R C 0.011 176.136 176.300 -0.292 0.000 1.068 214 R CA 0.577 56.527 56.100 -0.250 0.000 0.957 214 R CB 1.073 31.273 30.300 -0.166 0.000 1.003 214 R HN 1.334 nan 8.270 nan 0.000 0.454 215 A N 2.573 125.204 122.820 -0.316 0.000 2.594 215 A HA 0.163 4.483 4.320 0.001 0.000 0.296 215 A C -1.244 176.191 177.584 -0.248 0.000 1.056 215 A CA -0.996 50.851 52.037 -0.316 0.000 0.693 215 A CB 1.243 19.919 19.000 -0.540 0.000 1.278 215 A HN 0.798 nan 8.150 nan 0.000 0.408 216 D N 1.175 121.496 120.400 -0.132 0.000 2.749 216 D HA -0.062 4.579 4.640 0.001 0.000 0.222 216 D C 1.520 177.759 176.300 -0.101 0.000 1.131 216 D CA 1.310 55.286 54.000 -0.040 0.000 0.845 216 D CB 0.721 41.602 40.800 0.135 0.000 1.196 216 D HN 0.613 nan 8.370 nan 0.000 0.503 217 K N 2.523 122.858 120.400 -0.108 0.000 1.991 217 K HA -0.225 4.096 4.320 0.001 0.000 0.212 217 K C 1.843 178.397 176.600 -0.077 0.000 1.049 217 K CA 1.323 57.502 56.287 -0.180 0.000 0.932 217 K CB -0.611 31.703 32.500 -0.309 0.000 0.717 217 K HN 0.615 nan 8.250 nan 0.000 0.441 218 W N 0.725 122.083 121.300 0.097 0.000 2.316 218 W HA -0.230 4.431 4.660 0.000 0.000 0.279 218 W C 2.206 178.757 176.519 0.053 0.000 1.208 218 W CA 1.236 58.680 57.345 0.165 0.000 1.182 218 W CB -0.586 29.060 29.460 0.310 0.000 1.134 218 W HN 0.214 nan 8.180 nan 0.000 0.560 219 Y N 1.666 121.797 120.300 -0.282 0.000 2.053 219 Y HA -0.370 4.181 4.550 0.000 0.000 0.277 219 Y C 2.279 178.054 175.900 -0.208 0.000 1.159 219 Y CA 2.266 60.028 58.100 -0.564 0.000 1.125 219 Y CB -0.511 37.513 38.460 -0.727 0.000 0.969 219 Y HN -0.197 nan 8.280 nan 0.000 0.492 220 D N 0.203 120.684 120.400 0.135 0.000 2.144 220 D HA -0.176 4.464 4.640 0.001 0.000 0.199 220 D C 2.212 178.619 176.300 0.179 0.000 0.984 220 D CA 1.674 55.728 54.000 0.089 0.000 0.834 220 D CB -0.333 40.561 40.800 0.155 0.000 0.955 220 D HN 0.492 nan 8.370 nan 0.000 0.465 221 I N 0.990 121.709 120.570 0.248 0.000 2.361 221 I HA -0.247 3.923 4.170 0.001 0.000 0.251 221 I C 2.389 178.721 176.117 0.359 0.000 1.133 221 I CA 0.865 62.370 61.300 0.343 0.000 1.413 221 I CB -0.174 38.067 38.000 0.401 0.000 1.073 221 I HN -0.071 nan 8.210 nan 0.000 0.424 222 A N 0.675 123.735 122.820 0.399 0.000 1.930 222 A HA -0.150 4.171 4.320 0.001 0.000 0.217 222 A C 2.015 179.791 177.584 0.320 0.000 1.175 222 A CA 1.286 53.560 52.037 0.395 0.000 0.627 222 A CB -0.708 18.562 19.000 0.449 0.000 0.815 222 A HN 0.289 nan 8.150 nan 0.000 0.443 223 F N -0.142 119.803 119.950 -0.010 0.000 2.146 223 F HA -0.153 4.375 4.527 0.001 0.000 0.298 223 F C 2.707 178.403 175.800 -0.172 0.000 1.096 223 F CA 0.472 58.431 58.000 -0.070 0.000 1.275 223 F CB -1.205 37.761 39.000 -0.056 0.000 1.008 223 F HN 0.253 nan 8.300 nan 0.000 0.480 224 C N -0.677 118.579 119.300 -0.075 0.000 2.432 224 C HA -0.131 4.329 4.460 0.001 0.000 0.277 224 C C 2.923 177.707 174.990 -0.344 0.000 1.249 224 C CA 0.830 59.555 59.018 -0.488 0.000 1.725 224 C CB -1.119 26.190 27.740 -0.719 0.000 2.028 224 C HN 0.282 nan 8.230 nan 0.000 0.477 225 V N 0.896 120.700 119.914 -0.183 0.000 2.287 225 V HA -0.270 3.851 4.120 0.001 0.000 0.248 225 V C 2.658 178.770 176.094 0.029 0.000 1.053 225 V CA 2.323 64.611 62.300 -0.020 0.000 1.027 225 V CB -0.761 31.182 31.823 0.200 0.000 0.646 225 V HN 0.521 nan 8.190 nan 0.000 0.447 226 R N -0.188 120.319 120.500 0.011 0.000 2.096 226 R HA -0.188 4.152 4.340 0.001 0.000 0.240 226 R C 2.547 178.823 176.300 -0.039 0.000 1.139 226 R CA 2.076 58.164 56.100 -0.020 0.000 0.952 226 R CB -0.370 29.868 30.300 -0.103 0.000 0.854 226 R HN 0.499 nan 8.270 nan 0.000 0.436 227 S N 0.537 116.201 115.700 -0.060 0.000 2.348 227 S HA -0.135 4.336 4.470 0.001 0.000 0.221 227 S C 1.894 176.481 174.600 -0.022 0.000 1.033 227 S CA 1.511 59.687 58.200 -0.040 0.000 1.010 227 S CB -0.228 62.980 63.200 0.014 0.000 0.891 227 S HN 0.289 nan 8.310 nan 0.000 0.442 228 I N 1.246 121.839 120.570 0.038 0.000 2.113 228 I HA -0.304 3.866 4.170 0.001 0.000 0.242 228 I C 2.632 178.763 176.117 0.023 0.000 1.064 228 I CA 1.517 62.835 61.300 0.030 0.000 1.320 228 I CB -0.337 37.695 38.000 0.054 0.000 1.028 228 I HN 0.209 nan 8.210 nan 0.000 0.406 229 R N 0.277 120.802 120.500 0.041 0.000 2.120 229 R HA -0.161 4.179 4.340 0.001 0.000 0.234 229 R C 2.119 178.420 176.300 0.002 0.000 1.123 229 R CA 1.364 57.491 56.100 0.045 0.000 0.975 229 R CB -0.196 30.140 30.300 0.060 0.000 0.866 229 R HN 0.542 nan 8.270 nan 0.000 0.446 230 E N 0.146 120.323 120.200 -0.038 0.000 2.042 230 E HA -0.087 4.263 4.350 0.001 0.000 0.189 230 E C 1.168 177.693 176.600 -0.125 0.000 0.974 230 E CA 0.754 57.113 56.400 -0.068 0.000 0.806 230 E CB 0.083 29.736 29.700 -0.077 0.000 0.769 230 E HN 0.255 nan 8.360 nan 0.000 0.451 231 D N 0.646 120.902 120.400 -0.241 0.000 2.371 231 D HA 0.012 4.652 4.640 0.001 0.000 0.221 231 D C 0.480 176.643 176.300 -0.229 0.000 0.986 231 D CA 0.734 54.468 54.000 -0.444 0.000 0.899 231 D CB 0.116 40.345 40.800 -0.952 0.000 0.902 231 D HN 0.278 nan 8.370 nan 0.000 0.530 232 I N -3.686 116.821 120.570 -0.106 0.000 2.598 232 I HA 0.315 4.485 4.170 0.001 0.000 0.277 232 I C 1.136 177.295 176.117 0.069 0.000 1.179 232 I CA -0.911 60.382 61.300 -0.012 0.000 1.081 232 I CB 1.261 39.229 38.000 -0.054 0.000 1.272 232 I HN -0.263 nan 8.210 nan 0.000 0.471 233 G N 3.712 112.551 108.800 0.064 0.000 2.499 233 G HA2 -0.125 3.836 3.960 0.001 0.000 0.221 233 G HA3 -0.125 3.836 3.960 0.001 0.000 0.221 233 G C 0.578 175.535 174.900 0.095 0.000 1.109 233 G CA 0.449 45.590 45.100 0.068 0.000 0.749 233 G HN 0.700 nan 8.290 nan 0.000 0.568 234 E N 0.721 121.012 120.200 0.151 0.000 2.328 234 E HA 0.062 4.412 4.350 0.001 0.000 0.265 234 E C 0.580 177.246 176.600 0.109 0.000 1.057 234 E CA -0.077 56.388 56.400 0.109 0.000 0.916 234 E CB 1.262 31.023 29.700 0.101 0.000 0.993 234 E HN 0.397 nan 8.360 nan 0.000 0.446 235 E N 3.187 123.422 120.200 0.059 0.000 2.511 235 E HA -0.163 4.188 4.350 0.001 0.000 0.196 235 E C 1.710 178.354 176.600 0.073 0.000 1.066 235 E CA 0.679 57.136 56.400 0.095 0.000 0.871 235 E CB 0.087 29.832 29.700 0.074 0.000 0.863 235 E HN 0.564 nan 8.360 nan 0.000 0.520 236 Q N -1.062 118.694 119.800 -0.072 0.000 2.245 236 Q HA -0.158 4.182 4.340 0.001 0.000 0.201 236 Q C 1.111 177.043 176.000 -0.114 0.000 0.955 236 Q CA 1.063 56.780 55.803 -0.144 0.000 0.870 236 Q CB -0.432 28.124 28.738 -0.303 0.000 0.945 236 Q HN 0.471 nan 8.270 nan 0.000 0.461 237 Y N 0.512 120.881 120.300 0.115 0.000 2.509 237 Y HA -0.044 4.506 4.550 0.001 0.000 0.293 237 Y C 2.076 178.083 175.900 0.180 0.000 1.133 237 Y CA 0.356 58.525 58.100 0.115 0.000 1.283 237 Y CB 0.409 38.906 38.460 0.062 0.000 1.001 237 Y HN 0.005 nan 8.280 nan 0.000 0.555 238 V N -0.140 119.976 119.914 0.337 0.000 2.591 238 V HA -0.196 3.924 4.120 0.001 0.000 0.249 238 V C 1.729 178.131 176.094 0.512 0.000 1.053 238 V CA 1.605 64.153 62.300 0.413 0.000 1.068 238 V CB -0.371 31.737 31.823 0.475 0.000 0.689 238 V HN 0.425 nan 8.190 nan 0.000 0.462 239 E N 0.246 120.678 120.200 0.386 0.000 2.046 239 E HA -0.182 4.169 4.350 0.001 0.000 0.190 239 E C 2.153 178.928 176.600 0.290 0.000 0.982 239 E CA 1.047 57.656 56.400 0.349 0.000 0.800 239 E CB -0.235 29.592 29.700 0.211 0.000 0.756 239 E HN 0.386 nan 8.360 nan 0.000 0.449 240 L N 1.033 122.400 121.223 0.241 0.000 2.012 240 L HA -0.180 4.160 4.340 0.001 0.000 0.210 240 L C 2.151 179.140 176.870 0.199 0.000 1.073 240 L CA 1.614 56.576 54.840 0.203 0.000 0.748 240 L CB -0.656 41.542 42.059 0.233 0.000 0.891 240 L HN 0.096 nan 8.230 nan 0.000 0.431 241 F N -0.585 119.413 119.950 0.081 0.000 2.134 241 F HA -0.219 4.309 4.527 0.001 0.000 0.299 241 F C 1.985 177.742 175.800 -0.071 0.000 1.097 241 F CA 1.537 59.518 58.000 -0.032 0.000 1.264 241 F CB -0.659 38.274 39.000 -0.113 0.000 1.001 241 F HN 0.092 nan 8.300 nan 0.000 0.479 242 F N -0.040 119.847 119.950 -0.105 0.000 2.558 242 F HA -0.078 4.449 4.527 0.001 0.000 0.298 242 F C 2.099 177.818 175.800 -0.135 0.000 1.119 242 F CA 0.743 58.618 58.000 -0.209 0.000 1.451 242 F CB -0.225 38.773 39.000 -0.002 0.000 1.091 242 F HN -0.000 nan 8.300 nan 0.000 0.563 243 D N 0.176 120.639 120.400 0.105 0.000 2.149 243 D HA -0.047 4.593 4.640 0.001 0.000 0.206 243 D C 2.271 178.570 176.300 -0.001 0.000 0.967 243 D CA 0.939 54.978 54.000 0.065 0.000 0.848 243 D CB -0.052 40.799 40.800 0.085 0.000 0.998 243 D HN 0.141 nan 8.370 nan 0.000 0.474 244 L N -0.131 121.073 121.223 -0.030 0.000 2.083 244 L HA -0.141 4.199 4.340 0.001 0.000 0.209 244 L C 2.137 178.937 176.870 -0.118 0.000 1.083 244 L CA 0.536 55.344 54.840 -0.054 0.000 0.752 244 L CB -0.213 41.828 42.059 -0.030 0.000 0.899 244 L HN 0.101 nan 8.230 nan 0.000 0.433 245 L N -0.198 120.889 121.223 -0.226 0.000 2.395 245 L HA 0.060 4.401 4.340 0.001 0.000 0.218 245 L C 1.670 178.451 176.870 -0.148 0.000 1.130 245 L CA 1.280 55.958 54.840 -0.271 0.000 0.826 245 L CB -0.845 40.908 42.059 -0.508 0.000 0.941 245 L HN 0.388 nan 8.230 nan 0.000 0.451 246 G N 0.277 109.031 108.800 -0.076 0.000 2.179 246 G HA2 -0.300 3.661 3.960 0.001 0.000 0.257 246 G HA3 -0.300 3.661 3.960 0.001 0.000 0.257 246 G C 0.442 175.338 174.900 -0.006 0.000 1.010 246 G CA 0.746 45.830 45.100 -0.027 0.000 0.736 246 G HN 0.490 nan 8.290 nan 0.000 0.513 247 I N -3.488 117.094 120.570 0.019 0.000 2.693 247 I HA 0.781 4.952 4.170 0.001 0.000 0.303 247 I C -0.012 176.149 176.117 0.073 0.000 1.025 247 I CA -1.633 59.696 61.300 0.048 0.000 1.086 247 I CB 1.896 39.898 38.000 0.004 0.000 1.268 247 I HN -0.026 nan 8.210 nan 0.000 0.440 248 K N 4.763 125.200 120.400 0.061 0.000 2.258 248 K HA 0.454 4.774 4.320 0.001 0.000 0.284 248 K C -2.401 174.126 176.600 -0.123 0.000 1.051 248 K CA -1.573 54.679 56.287 -0.058 0.000 0.923 248 K CB 0.788 33.273 32.500 -0.025 0.000 1.046 248 K HN 0.403 nan 8.250 nan 0.000 0.474 249 P HA -0.088 nan 4.420 nan 0.000 0.260 249 P C -0.973 175.784 177.300 -0.904 0.000 1.185 249 P CA 0.287 62.713 63.100 -1.124 0.000 0.763 249 P CB 0.378 31.001 31.700 -1.794 0.000 0.776 250 D N 2.862 122.498 120.400 -1.273 0.000 2.896 250 D HA 0.036 4.676 4.640 0.001 0.000 0.240 250 D C 0.758 176.632 176.300 -0.709 0.000 1.193 250 D CA -0.433 52.969 54.000 -0.997 0.000 0.983 250 D CB -0.495 39.398 40.800 -1.510 0.000 1.074 250 D HN 0.326 nan 8.370 nan 0.000 0.496 251 W N 0.820 121.917 121.300 -0.339 0.000 2.256 251 W HA -0.275 4.386 4.660 0.000 0.000 0.311 251 W C 2.215 178.657 176.519 -0.129 0.000 1.258 251 W CA 1.214 58.457 57.345 -0.170 0.000 1.269 251 W CB -0.026 29.374 29.460 -0.101 0.000 1.134 251 W HN 0.373 nan 8.180 nan 0.000 0.518 252 E N 0.431 120.662 120.200 0.052 0.000 2.106 252 E HA -0.207 4.144 4.350 0.001 0.000 0.192 252 E C 2.035 178.618 176.600 -0.029 0.000 0.984 252 E CA 1.123 57.535 56.400 0.020 0.000 0.806 252 E CB -0.069 29.613 29.700 -0.030 0.000 0.750 252 E HN 0.260 nan 8.360 nan 0.000 0.458 253 K N 0.272 120.572 120.400 -0.167 0.000 2.103 253 K HA -0.066 4.254 4.320 0.001 0.000 0.204 253 K C 2.262 178.888 176.600 0.044 0.000 1.052 253 K CA 0.728 56.918 56.287 -0.161 0.000 0.945 253 K CB -0.071 32.266 32.500 -0.272 0.000 0.722 253 K HN 0.242 nan 8.250 nan 0.000 0.443 254 I N 1.685 122.304 120.570 0.081 0.000 2.127 254 I HA -0.332 3.839 4.170 0.001 0.000 0.241 254 I C 2.212 178.496 176.117 0.280 0.000 1.075 254 I CA 1.553 63.027 61.300 0.290 0.000 1.334 254 I CB -0.181 37.981 38.000 0.271 0.000 1.040 254 I HN 0.170 nan 8.210 nan 0.000 0.405 255 K N -0.203 120.338 120.400 0.236 0.000 2.057 255 K HA -0.257 4.063 4.320 0.001 0.000 0.207 255 K C 2.181 178.852 176.600 0.118 0.000 1.049 255 K CA 1.757 58.158 56.287 0.190 0.000 0.931 255 K CB -0.490 32.117 32.500 0.178 0.000 0.714 255 K HN 0.259 nan 8.250 nan 0.000 0.440 256 Y N 0.599 120.858 120.300 -0.068 0.000 2.151 256 Y HA -0.321 4.230 4.550 0.001 0.000 0.284 256 Y C 1.746 177.511 175.900 -0.225 0.000 1.166 256 Y CA 1.677 59.651 58.100 -0.210 0.000 1.163 256 Y CB -0.247 37.950 38.460 -0.438 0.000 0.974 256 Y HN 0.083 nan 8.280 nan 0.000 0.511 257 Y N -1.100 119.312 120.300 0.186 0.000 2.395 257 Y HA -0.124 4.426 4.550 0.000 0.000 0.293 257 Y C 2.373 178.272 175.900 -0.001 0.000 1.123 257 Y CA 0.768 58.911 58.100 0.072 0.000 1.227 257 Y CB -0.116 38.392 38.460 0.080 0.000 1.012 257 Y HN 0.095 nan 8.280 nan 0.000 0.552 258 I N -0.221 120.430 120.570 0.135 0.000 2.315 258 I HA -0.280 3.890 4.170 0.001 0.000 0.248 258 I C 1.898 178.037 176.117 0.036 0.000 1.117 258 I CA 1.209 62.538 61.300 0.048 0.000 1.404 258 I CB -0.224 37.819 38.000 0.071 0.000 1.071 258 I HN 0.298 nan 8.210 nan 0.000 0.419 259 L N -0.242 120.993 121.223 0.021 0.000 2.156 259 L HA -0.187 4.153 4.340 0.001 0.000 0.208 259 L C 2.529 179.426 176.870 0.044 0.000 1.095 259 L CA 0.796 55.659 54.840 0.040 0.000 0.770 259 L CB -0.462 41.607 42.059 0.017 0.000 0.914 259 L HN 0.284 nan 8.230 nan 0.000 0.439 260 L N 0.481 121.695 121.223 -0.014 0.000 2.056 260 L HA -0.211 4.130 4.340 0.001 0.000 0.207 260 L C 1.808 178.874 176.870 0.327 0.000 1.078 260 L CA 1.839 56.752 54.840 0.121 0.000 0.749 260 L CB -0.493 41.634 42.059 0.113 0.000 0.901 260 L HN 0.149 nan 8.230 nan 0.000 0.433 261 D N -1.012 119.519 120.400 0.218 0.000 2.392 261 D HA -0.148 4.492 4.640 0.001 0.000 0.228 261 D C 1.793 178.264 176.300 0.284 0.000 1.003 261 D CA 0.610 54.753 54.000 0.239 0.000 0.917 261 D CB 0.184 41.003 40.800 0.032 0.000 0.890 261 D HN 0.528 nan 8.370 nan 0.000 0.532 262 E N -0.822 119.548 120.200 0.282 0.000 2.250 262 E HA 0.021 4.371 4.350 0.001 0.000 0.192 262 E C 1.885 178.730 176.600 0.408 0.000 0.986 262 E CA 0.166 56.753 56.400 0.313 0.000 0.849 262 E CB 0.240 30.132 29.700 0.320 0.000 0.797 262 E HN 0.359 nan 8.360 nan 0.000 0.482 263 L N 0.226 121.642 121.223 0.321 0.000 2.291 263 L HA 0.003 4.343 4.340 0.001 0.000 0.214 263 L C 0.747 177.651 176.870 0.058 0.000 1.120 263 L CA 0.478 55.381 54.840 0.105 0.000 0.799 263 L CB -0.048 41.915 42.059 -0.159 0.000 0.925 263 L HN -0.008 nan 8.230 nan 0.000 0.446 264 F N 0.000 120.085 119.950 0.225 0.000 2.286 264 F HA 0.000 4.527 4.527 0.001 0.000 0.279 264 F CA 0.000 58.167 58.000 0.279 0.000 1.383 264 F CB 0.000 39.171 39.000 0.286 0.000 1.145 264 F HN 0.000 nan 8.300 nan 0.000 0.574